RMG Output

Species (518)


IndexThermo
H298 (kcal/mol), S298 (cal/mol*K), Cp (cal/mol*K)		StructureLabelSMILESMW
(g/mol)
24.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.10 27.42 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 H(24) H(24) [H] 1.01
25.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 49.02 7.02 7.43 8.35 8.73
Thermo library: primaryThermoLibrary
 O2(25) O2(25) [O][O] 32.00
26.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.57 38.49 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 O(26) O(26) [O] 16.00
27.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.86 43.96 6.95 6.95 7.24 7.72
Thermo library: primaryThermoLibrary
 OH(27) OH(27) [OH] 17.01
28.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 37.01 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 Ar(28) Ar(28) [Ar] 39.35
29.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 30.15 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 He(29) He(29) [He] 4.00
30.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.85 54.68 8.38 9.36 11.30 12.27
Thermo library: thermo_DFT_CCSDTF12_BAC
 HO2(30) HO2(30) [O]O 33.01
31.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.58 55.93 9.91 11.66 14.67 16.27
Thermo library: thermo_DFT_CCSDTF12_BAC
 H2O2(31) H2O2(31) OO 34.01
32.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.44 1.61 3.37 4.75 5.61 5.80
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (1.00C) from
Pt111
 CX(32) CX(32) C~[Pt] 12.01
33.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
29.64 2.39 5.11 7.53 9.73 10.61
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.75C) from
Pt111
 CHX(33) CHX(33) C#[Pt] 13.02
34.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.02 52.21 8.27 9.18 11.36 12.46
Thermo library: thermo_DFT_CCSDTF12_BAC
 HCO(34) HCO(34) [CH]=O 29.02
35.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.68 63.72 10.62 13.06 20.96 23.48
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCOJ) + radical(OCOJ)
 CH2O2(35) CH2O2(35) [O]C[O] 46.03
36.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.36 61.15 11.42 13.84 17.19 18.48
Thermo library: thermo_DFT_CCSDTF12_BAC
 CHO2(36) CHO2(36) [O]C=O 45.02
37.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.80 60.25 11.24 13.94 16.88 17.95
Thermo library: thermo_DFT_CCSDTF12_BAC
 HOCO(37) HOCO(37) O=[C]O 45.02
38.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
102.54 45.20 8.09 8.63 10.51 11.83
Thermo library: primaryThermoLibrary
 CH2(S)(38) CH2(S)(38) [CH2] 14.03
39.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.15 46.48 9.32 10.82 14.03 16.19
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH3(39) CH3(39) [CH3] 15.03
40.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.86 54.47 9.91 13.18 19.00 21.89
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH3O(40) CH3O(40) C[O] 31.03
41.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.84 58.18 11.47 14.24 18.67 20.93
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH2OH(41) CH2OH(41) [CH2]O 31.03
42.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.81 44.47 8.60 10.94 17.01 20.50
Thermo library: primaryThermoLibrary
 CH4(42) CH4(42) C 16.04
43.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.57 73.43 17.83 24.58 33.44 37.07
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(CsJOCH3)
 C2H4O2(43) C2H4O2(43) [CH2]OC[O] 60.05
44.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.97 76.85 20.66 25.96 32.08 35.38
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + radical(OCJO) + radical(CsJOCH3)
 C2H4O2(44) C2H4O2(44) [CH2]O[CH]O 60.05
45.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.26 70.12 17.12 22.82 30.65 33.22
Thermo library: DFT_QCI_thermo
 C2H3O2(45) C2H3O2(45) [CH2]OC=O 59.04
46.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.62 70.50 15.21 20.16 28.37 31.69
Thermo library: DFT_QCI_thermo
 CH3OCO(46) CH3OCO(46) CO[C]=O 59.04
48.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.56 64.47 13.23 18.08 24.00 26.87
Thermo library: DFT_QCI_thermo
 HOCH2O(48) HOCH2O(48) [O]CO 47.03
49.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.62 29.54 12.97 18.28 25.32 28.79
Gas phase thermo for [CH2]OO from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CsJOOH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 CH3O2X(49) CH3O2X(49) OOC[Pt] 47.03
50.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.77 34.21 16.09 20.00 26.26 28.76
Gas phase thermo for O[CH]O from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 CH3O2X(50) CH3O2X(50) OC(O)[Pt] 47.03
54.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.96 4.74 6.82 10.01 13.57 15.32
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50C) from
Pt111
 CH2X(54) CH2X(54) C=[Pt] 14.03
55.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-116.50 13.62 12.08 17.98 24.64 27.21
Gas phase thermo for formic_acid from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(55) SX(55) OC([Pt])O[Pt] 46.03
56.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.67 14.11 10.17 14.03 18.73 20.81
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50C) from
Pt111
 CH2OX(56) CH2OX(56) OC=[Pt] 30.03
58.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.65 23.08 16.44 24.76 36.52 41.21
Gas phase thermo for methyl_formate from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(58) SX(58) COC([Pt])O[Pt] 60.05
59.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.97 29.02 17.97 24.99 34.04 37.09
Gas phase thermo for CH2OCHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(59) SX(59) O=COC[Pt] 59.04
60.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.35 37.77 14.80 21.51 31.44 35.46
Gas phase thermo for CH3OCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(60) SX(60) COC(=O)[Pt] 59.04
61.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.78 25.94 17.06 22.81 30.41 33.82
Gas phase thermo for [CH]OC from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 C2H4OX(61) C2H4OX(61) COC=[Pt] 44.05
62.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.75 40.17 16.78 23.70 34.97 39.28
Gas phase thermo for methyl_formate from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(62) SX(62) COC=O.[Pt] 60.05
65.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.95 14.33 12.29 16.82 20.47 21.87
Gas phase thermo for HOCO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 HOCOXX(65) HOCOXX(65) OC(=[Pt])O[Pt] 45.02
66.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.03 66.94 16.50 18.62 23.18 24.97
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCJO)
 CH3O2(66) CH3O2(66) O[CH]O 47.03
67.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.81 73.60 20.95 27.45 35.59 39.91
Thermo library: DFT_QCI_thermo
 C2H5O2(67) C2H5O2(67) CO[CH]O 61.06
68.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.16 74.16 17.39 24.59 35.59 40.71
Thermo library: DFT_QCI_thermo
 C2H5O2(68) C2H5O2(68) COC[O] 61.06
69.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.92 64.55 14.42 19.36 26.03 28.14
Thermo library: DFT_QCI_thermo
 C2H2O2(69) C2H2O2(69) O=CC=O 58.04
70.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.33 77.23 16.66 21.77 28.88 31.07
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-
OdOsH) + group(Cds-OdOsH)
 C2H2O3(70) C2H2O3(70) O=COC=O 74.04
71.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.42 72.94 18.11 23.89 31.89 34.23
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H)
 C2H2O3(71) C2H2O3(71) O=CC(=O)O 74.04
72.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.87 78.56 18.46 23.10 31.32 33.42
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH)
 C2H2O3(72) C2H2O3(72) [C-]=[O+]OC=O 74.04
73.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.87 78.56 18.46 23.10 31.32 33.42
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH)
 C2H2O3(73) C2H2O3(73) O=CO[C-]=[OH+] 74.04
74.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.04 68.74 17.61 25.51 33.91 37.24
Thermo library: DFT_QCI_thermo
 C2H4O2(74) C2H4O2(74) O=CCO 60.05
75.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.27 82.88 21.49 30.67 43.70 48.26
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdOsH)
 C3H4O3(75) C3H4O3(75) O=CCOC=O 88.06
76.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.62 82.11 22.22 30.56 43.45 48.29
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-OsHHH) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H)
 C3H4O3(76) C3H4O3(76) COC(=O)C=O 88.06
77.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.75 82.24 20.55 24.21 28.04 27.69
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s)
+ radical(C=OC=OOJ) + radical(C=OC=OOJ)
 C2O4(77) C2O4(77) [O]C(=O)C([O])=O 88.02
78.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.26 83.35 19.75 23.60 26.48 27.19
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH) + radical(OC=OOJ) +
radical((O)CJOC)
 C2O4(78) C2O4(78) [O]C(=O)O[C]=O 88.02
79.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.42 75.46 20.72 29.77 35.34 36.45
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) + radical((O)CJOC)
+ radical((O)CJOC)
 C2O4(79) C2O4(79) O=[C]OO[C]=O 88.02
80.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.93 78.00 16.73 21.91 30.72 34.34
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(C=OCOJ) + radical(CCOJ)
 C2H2O3(80) C2H2O3(80) [O]CC([O])=O 74.04
81.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.77 75.17 18.46 24.55 30.93 33.04
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ) +
radical(CsJOC(O))
 C2H2O3(81) C2H2O3(81) [CH2]OC([O])=O 74.04
82.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.42 73.96 17.92 24.55 32.63 35.28
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ) + radical((O)CJOC)
 C2H2O3(82) C2H2O3(82) [O]CO[C]=O 74.04
83.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.87 73.65 20.04 27.78 35.27 37.70
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CsJOOC) + radical((O)CJOC)
 C2H2O3(83) C2H2O3(83) [CH2]OO[C]=O 74.04
84.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.68 89.72 20.23 25.71 35.02 38.36
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cds-OdCsOs) + radical(C=OCOJ)
+ radical(CCOJ)
 C2H2O4(84) C2H2O4(84) [O]C(=O)C([O])O 90.03
85.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.22 84.19 22.80 29.30 35.49 37.76
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs) + radical(OC=OOJ) +
radical(OCJO)
 C2H2O4(85) C2H2O4(85) [O]C(=O)O[CH]O 90.03
86.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.00 88.95 20.28 24.15 34.87 37.51
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) + radical(OCOJ) +
radical((O)CJOC)
 C2H2O4(86) C2H2O4(86) [O]C(O)O[C]=O 90.03
87.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.22 84.11 25.70 33.65 40.00 41.56
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCJO) +
radical((O)CJOC)
 C2H2O4(87) C2H2O4(87) O=[C]OO[CH]O 90.03
88.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-147.68 77.51 19.62 31.37 41.81 44.55
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH)
 C2H2O4(88) C2H2O4(88) O=COOC=O 90.03
89.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.45 84.33 21.27 28.20 34.77 36.33
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH)
 C2H2O4(89) C2H2O4(89) O=COC(=O)O 90.03
90.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.66 74.80 20.07 30.00 38.88 42.91
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-OdOsH)
 C2H4O3(90) C2H4O3(90) O=COCO 76.05
91.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.76 77.84 20.39 27.90 37.99 42.20
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs)
 C2H4O3(91) C2H4O3(91) O=C(O)CO 76.05
92.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-166.23 84.04 24.39 37.42 50.66 55.32
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cds-OdOsH) + group(Cds-OdOsH)
 C3H4O4(92) C3H4O4(92) O=COCOC=O 104.06
93.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.32 88.46 24.72 35.31 49.86 54.59
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + group(Cds-
OdOsH)
 C3H4O4(93) C3H4O4(93) O=COCC(=O)O 104.06
94.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.01 97.19 24.67 33.42 47.49 52.78
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cs-OsHHH) + group(Cds-OdCsOs)
+ radical(C=OCOJ) + radical(CCOJ)
 C3H4O4(94) C3H4O4(94) COC([O])C([O])=O 104.06
95.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.56 91.66 27.67 36.88 47.90 52.32
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsOs) +
radical(OC=OOJ) + radical(OCJO)
 C3H4O4(95) C3H4O4(95) CO[CH]OC([O])=O 104.06
96.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.34 96.42 25.20 31.63 47.37 52.03
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(OCOJ) + radical((O)CJOC)
 C3H4O4(96) C3H4O4(96) COC([O])O[C]=O 104.06
97.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.55 91.58 30.55 41.23 52.42 56.11
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH)
+ radical(OCJO) + radical((O)CJOC)
 C3H4O4(97) C3H4O4(97) CO[CH]OO[C]=O 104.06
98.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-127.60 31.49 14.47 19.72 24.61 26.32
Gas phase thermo for [O]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
radical(OC=OOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 CHO3X(98) CHO3X(98) O=C(O)O[Pt] 61.02
99.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.67 33.49 17.48 21.76 25.32 27.13
Gas phase thermo for O=[C]OO from Thermo library: DFT_QCI_thermo +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 CHO3X(99) CHO3X(99) O=C([Pt])OO 61.02
100.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.35 41.50 18.45 23.69 29.60 30.86
Gas phase thermo for [O]C(=O)C=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) +
radical(C=OC=OOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(100) SX(100) O=CC(=O)O[Pt] 73.03
101.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.94 44.85 16.79 22.32 28.72 30.77
Gas phase thermo for O=[C]OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(101) SX(101) O=COC(=O)[Pt] 73.03
102.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-149.82 50.49 20.35 26.52 32.47 34.08
Gas phase thermo for [O]C(=O)OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical(OC=OOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(102) SX(102) O=COC(=O)O[Pt] 89.03
103.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.29 43.75 19.77 31.92 41.68 44.26
Gas phase thermo for O=[C]OOC=O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(103) SX(103) O=COOC(=O)[Pt] 89.03
104.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-149.68 47.28 22.36 28.89 35.63 36.78
Gas phase thermo for [O]C(=O)C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O) from Pt111
 SX(104) SX(104) O=C(O)C(=O)O[Pt] 89.03
105.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-151.06 50.57 21.42 28.76 34.61 36.06
Gas phase thermo for O=[C]OC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(105) SX(105) O=C(O)OC(=O)[Pt] 89.03
106.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.79 40.66 18.65 26.31 36.28 40.32
Gas phase thermo for COC([O])=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(OC=OOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(106) SX(106) COC(=O)O[Pt] 75.04
107.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.10 41.74 19.94 29.96 41.04 45.07
Gas phase thermo for COO[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(107) SX(107) COOC(=O)[Pt] 75.04
108.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.16 46.69 23.78 34.76 42.49 45.93
Gas phase thermo for [O]C(=O)OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(OC=OOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O) from Pt111
 SX(108) SX(108) O=C(O[Pt])OCO 91.04
109.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.46 47.77 25.08 38.41 47.27 50.68
Gas phase thermo for O=[C]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(109) SX(109) O=C([Pt])OOCO 91.04
110.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.14 78.34 17.07 21.09 31.72 36.46
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) + radical(CCOJ)
 S(110) S(110) [O]CC[O] 60.05
111.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
63.33 70.60 18.83 25.17 33.58 37.56
Thermo library: DFT_QCI_thermo + radical(CsJOOC) + radical(CsJOOC)
 S(111) S(111) [CH2]OO[CH2] 60.05
112.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.37 61.56 16.10 22.22 33.04 37.97
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(12dioxetane)
 S(112) S(112) C1COO1 60.05
113.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.20 54.05 15.73 28.46 35.73 39.67
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(Cs-OsOsHH) + group(Cs-OsOsHH) + ring(Cyclobutane)
 S(113) S(113) C1OCO1 60.05
114.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.14 89.98 20.85 25.76 36.35 40.63
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ)
 S(114) S(114) [O]CC([O])O 76.05
115.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.18 81.48 23.27 30.56 38.52 41.73
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) + radical(OCOJ) +
radical(OCJO)
 S(115) S(115) [O]CO[CH]O 76.05
116.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.01 88.42 20.19 24.17 35.71 39.30
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(CsJOCH3)
 S(116) S(116) [CH2]OC([O])O 76.05
117.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.07 82.30 24.91 31.86 39.62 42.93
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO) +
radical(CsJOOC)
 S(117) S(117) [CH2]OO[CH]O 76.05
118.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.66 71.82 19.86 26.91 37.64 42.18
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(12dioxetane)
 S(118) S(118) OC1COO1 76.05
119.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.78 70.41 18.11 28.01 38.12 41.85
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) + ring(Cyclobutane)
 S(119) S(119) OC1OCO1 76.05
120.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.49 75.50 19.79 29.40 41.18 45.35
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-OsHHH) + group(Cds-OdOsH)
 S(120) S(120) COOC=O 76.05
121.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.48 97.45 25.76 33.25 48.85 55.15
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
radical(CCOJ) + radical(CCOJ)
 S(121) S(121) COC([O])C[O] 90.08
122.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.52 88.96 28.13 38.14 50.92 56.29
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(OCJO)
 S(122) S(122) CO[CH]OC[O] 90.08
123.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.34 95.89 25.10 31.65 48.21 53.82
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CsJOCH3)
 S(123) S(123) [CH2]OC([O])OC 90.08
124.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.74 89.78 29.83 39.36 52.11 57.47
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cs-OsHHH) +
radical(OCJO) + radical(CsJOOC)
 S(124) S(124) [CH2]OO[CH]OC 90.08
125.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.99 79.29 24.67 34.48 50.09 56.73
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
ring(12dioxetane)
 S(125) S(125) COC1COO1 90.08
126.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.11 77.89 23.04 35.47 50.69 56.34
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
ring(Cyclobutane)
 S(126) S(126) COC1OCO1 90.08
127.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.38 29.48 17.88 24.40 32.66 36.17
Gas phase thermo for OCH2CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(127) SX(127) O=CCO[Pt] 59.04
128.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-115.98 41.10 18.50 27.53 38.50 42.22
Gas phase thermo for [O]COC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(128) SX(128) O=COCO[Pt] 75.04
129.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.99 41.95 19.10 29.94 41.61 45.51
Gas phase thermo for [CH2]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(129) SX(129) O=COOC[Pt] 75.04
130.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.80 37.86 20.94 27.90 37.48 41.57
Gas phase thermo for [O]CC(=O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(130) SX(130) O=C(O)CO[Pt] 75.04
131.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.53 34.02 21.37 30.56 39.31 42.04
Gas phase thermo for [CH2]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(CsJOC(O)). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C)
from Pt111
 SX(131) SX(131) O=C(O)OC[Pt] 75.04
132.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.59 40.27 18.51 26.77 38.23 43.60
Gas phase thermo for CH3OCH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(132) SX(132) COCO[Pt] 61.06
133.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.64 38.68 18.72 27.36 39.32 44.94
Gas phase thermo for [CH2]OOC from Thermo library: DFT_QCI_thermo +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(133) SX(133) COOC[Pt] 61.06
134.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.12 43.99 24.24 36.04 45.47 49.92
Gas phase thermo for [O]COCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(134) SX(134) OCOCO[Pt] 77.06
135.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.17 45.96 24.40 36.42 47.18 51.93
Gas phase thermo for [CH2]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CsJOOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(135) SX(135) OCOOC[Pt] 77.06
136.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.43 98.86 24.63 30.43 40.98 44.79
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
radical(CCOJ) + radical(CCOJ)
 S(136) S(136) [O]C(O)C([O])O 92.05
137.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.76 96.47 25.62 30.17 40.75 43.97
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(OCJO)
 S(137) S(137) [O]C(O)O[CH]O 92.05
138.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.02 92.75 30.50 37.84 44.17 46.86
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCJO) + radical(OCJO)
 S(138) S(138) O[CH]OO[CH]O 92.05
139.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.94 79.32 23.60 31.64 42.19 46.32
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
ring(12dioxetane)
 S(139) S(139) OC1OOC1O 92.05
140.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-142.36 81.27 20.35 27.81 40.31 44.26
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsOsH) +
ring(Cyclobutane)
 S(140) S(140) OC1OC(O)O1 92.05
141.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.86 81.52 24.92 37.86 47.38 50.96
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH)
 S(141) S(141) O=COOCO 92.05
142.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-175.25 88.41 22.15 29.72 41.22 45.08
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH)
 S(142) S(142) O=COC(O)O 92.05
143.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.77 107.72 29.54 37.92 53.48 59.31
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ)
 S(143) S(143) COC([O])C([O])O 106.08
144.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.10 103.94 30.54 37.65 53.25 58.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO)
 S(144) S(144) CO[CH]OC([O])O 106.08
145.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.10 103.94 30.54 37.65 53.25 58.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO)
 S(145) S(145) COC([O])O[CH]O 106.08
146.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.35 100.23 35.42 45.34 56.67 61.39
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO) + radical(OCJO)
 S(146) S(146) CO[CH]OO[CH]O 106.08
147.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.28 88.18 28.51 39.21 54.58 60.92
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + ring(12dioxetane)
 S(147) S(147) COC1OOC1O 106.08
148.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.69 91.50 25.17 35.38 52.75 58.83
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + ring(Cyclobutane)
 S(148) S(148) COC1OC(O)O1 106.08
149.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-129.19 89.00 29.85 45.32 59.93 65.47
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH)
 S(149) S(149) COCOOC=O 106.08
150.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.58 97.26 26.97 37.31 53.64 59.62
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cds-OdOsH)
 S(150) S(150) COC(O)OC=O 106.08
151.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.00 44.09 16.55 19.69 29.02 32.01
Gas phase thermo for [O]C(O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(151) SX(151) OC(O)O[Pt] 63.03
152.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.54 43.65 19.54 24.04 31.74 34.66
Gas phase thermo for O[CH]OO from Thermo library: DFT_QCI_thermo +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(152) SX(152) OOC(O)[Pt] 63.03
153.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.81 50.71 20.13 26.58 35.01 38.63
Gas phase thermo for [O]C(O)C=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) +
radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(153) SX(153) O=CC(O)O[Pt] 75.04
154.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.89 45.68 19.82 28.08 37.62 41.39
Gas phase thermo for O=CO[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(154) SX(154) O=COC(O)[Pt] 75.04
155.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-160.56 56.08 20.47 27.53 40.44 44.66
Gas phase thermo for [O]C(O)OC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cds-OdOsH) + radical(OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(155) SX(155) O=COC(O)O[Pt] 91.04
156.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.09 52.40 24.67 35.94 46.12 49.45
Gas phase thermo for O=COO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(156) SX(156) O=COOC(O)[Pt] 91.04
157.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.86 56.30 23.34 31.25 41.12 44.98
Gas phase thermo for [O]C(O)C(=O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) +
group(Cds-OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(157) SX(157) O=C(O)C(O)O[Pt] 91.04
158.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-171.01 51.40 24.45 34.51 43.53 46.67
Gas phase thermo for O=C(O)O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by
LSR (0.25C) from Pt111
 SX(158) SX(158) O=C(O)OC(O)[Pt] 91.04
159.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.33 52.94 21.46 27.18 41.52 46.54
Gas phase thermo for COC([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + radical(OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(159) SX(159) COC(O)O[Pt] 77.06
160.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.90 50.39 24.86 33.94 45.60 50.22
Gas phase thermo for COO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(160) SX(160) COOC(O)[Pt] 77.06
161.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-164.70 58.97 26.56 35.74 47.73 52.17
Gas phase thermo for [O]C(O)OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsOsH) + group(Cs-OsOsHH) + radical(OCOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O) from Pt111
 SX(161) SX(161) OCOC(O)O[Pt] 93.06
162.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.26 56.42 29.97 42.43 51.70 55.87
Gas phase thermo for O[CH]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by
LSR (0.25C) from Pt111
 SX(162) SX(162) OCOOC(O)[Pt] 93.06
163.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.10 113.81 33.38 45.81 65.94 73.53
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ)
 S(163) S(163) COC([O])C([O])OC 120.10
164.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.43 111.42 33.97 45.77 65.52 72.61
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO)
 S(164) S(164) CO[CH]OC([O])OC 120.10
165.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.69 107.70 40.33 52.80 69.17 75.90
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCJO) + radical(OCJO)
 S(165) S(165) CO[CH]OO[CH]OC 120.10
166.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.61 94.28 33.53 46.61 67.09 75.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + ring(12dioxetane)
 S(166) S(166) COC1OOC1OC 120.10
167.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-131.03 96.22 29.98 42.95 65.19 73.38
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsCs) + group(Cs-OsOsOsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + ring(Cyclobutane)
 S(167) S(167) COC1OC(OC)O1 120.10
168.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.55 40.87 20.53 28.84 38.63 43.70
Gas phase thermo for CH3OCHOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(168) SX(168) COC(O)[Pt] 61.06
169.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.88 48.95 24.97 33.92 45.42 50.09
Gas phase thermo for CO[CH]OO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(169) SX(169) COC([Pt])OO 77.06
170.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.14 58.18 24.98 34.17 47.41 53.19
Gas phase thermo for COC([O])C=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsHHH) +
group(Cds-OdCsH) + radical(C=OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(170) SX(170) COC(C=O)O[Pt] 89.07
171.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.23 53.15 24.76 35.53 50.27 55.87
Gas phase thermo for CO[CH]OC=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(171) SX(171) COC([Pt])OC=O 89.07
172.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-154.90 63.56 25.28 35.10 52.88 59.21
Gas phase thermo for COC([O])OC=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(OCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(172) SX(172) COC(O[Pt])OC=O 105.07
173.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.42 59.88 29.60 43.40 58.70 63.94
Gas phase thermo for CO[CH]OOC=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(173) SX(173) COC([Pt])OOC=O 105.07
174.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-163.19 63.77 28.19 38.83 53.52 59.54
Gas phase thermo for COC([O])C(=O)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cds-OdCsOs) + radical(C=OCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(174) SX(174) COC(O[Pt])C(=O)O 105.07
175.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-165.35 58.88 29.38 41.96 56.13 61.16
Gas phase thermo for CO[CH]OC(=O)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(175) SX(175) COC([Pt])OC(=O)O 105.07
176.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.67 59.04 26.38 34.66 54.02 61.06
Gas phase thermo for COC([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(176) SX(176) COC(OC)O[Pt] 91.09
177.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.23 57.86 29.69 41.52 58.02 64.75
Gas phase thermo for CO[CH]OOC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(177) SX(177) COOC([Pt])OC 91.09
178.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-159.03 66.44 31.51 43.23 60.20 66.75
Gas phase thermo for COC([O])OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsOsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(178) SX(178) COC(O[Pt])OCO 107.09
179.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.60 63.89 34.89 49.89 64.24 70.37
Gas phase thermo for CO[CH]OOCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(179) SX(179) COC([Pt])OOCO 107.09
180.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.93 10.05 10.11 12.73 15.20 16.13
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.75C) from
Pt111
 CHOX(180) CHOX(180) OC#[Pt] 29.02
181.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.00 18.90 14.99 21.06 23.65 24.37
Gas phase thermo for O[C]O from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(181) SX(181) OC(O)=[Pt] 46.03
183.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.54 63.33 16.35 21.99 27.79 30.20
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH4O2(183) CH4O2(183) OCO 48.04
184.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.94 56.41 18.31 23.92 29.67 32.23
Gas phase thermo for methanediol from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(184) SX(184) OCO.[Pt] 48.04
185.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.24 8.61 8.94 10.66 11.63 11.71
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (1.00O) from
Pt111
 O2X2(185) O2X2(185) [Pt]OO[Pt] 32.00
186.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
29.01 26.49 8.26 9.42 10.80 11.35
Gas phase thermo for O2(S) from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(R*vdW) Binding
energy corrected by LSR () from Pt111
 O2(S)(186) O2(S)(186) O=O.[Pt] 32.00
187.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.43 18.43 12.37 14.17 15.80 16.31
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50O) from
Pt111
 HO2X(187) HO2X(187) OO[Pt] 33.01
188.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.12 29.84 18.41 22.85 26.71 27.84
Gas phase thermo for formylperoxy from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*OR) Binding energy corrected by LSR (0.50O) from Pt111
 CHO3X(188) CHO3X(188) O=COO[Pt] 61.02
189.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.39 28.14 16.46 20.88 27.16 30.36
Gas phase thermo for CH3OO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*OR) Binding energy corrected by LSR (0.50O) from Pt111
 SX(189) SX(189) COO[Pt] 47.03
190.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.41 36.11 21.79 27.20 32.96 35.60
Gas phase thermo for HOCH2OO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*OR) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(190) SX(190) OCOO[Pt] 63.03
191.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.52 28.18 11.66 14.21 17.36 18.81
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
 H2O2X(191) H2O2X(191) OO.[Pt] 34.01
192.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.30 11.52 9.78 11.65 15.00 15.64
Gas phase thermo for [C-]=[O+]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-Cd)(Cds-Cd)) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111
 CHO2X(192) CHO2X(192) OOC#[Pt] 45.02
193.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.85 20.73 12.04 16.85 20.91 22.82
Gas phase thermo for [CH]OO from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(193) SX(193) OOC=[Pt] 46.03
194.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.07 67.24 17.26 21.29 25.32 27.48
Thermo library: DFT_QCI_thermo
 CH2O3(194) CH2O3(194) O=COO 62.02
195.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.05 34.10 17.81 23.09 27.26 29.62
Gas phase thermo for OCHOOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2NR)*)
Binding energy corrected by LSR () from Pt111
 SX(195) SX(195) O=COO.[Pt] 62.02
196.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.22 63.94 15.40 21.39 26.91 28.57
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs)
 CH2O3(196) CH2O3(196) O=C(O)O 62.02
197.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.77 28.34 18.43 25.11 29.12 30.28
Gas phase thermo for O[C]OO from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(197) SX(197) OOC(O)=[Pt] 62.02
198.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-152.20 30.80 15.95 23.16 28.89 30.70
Gas phase thermo for O=C(O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2NR)*)
Binding energy corrected by LSR () from Pt111
 SX(198) SX(198) O=C(O)O.[Pt] 62.02
199.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.69 62.98 13.42 17.67 24.88 28.69
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH4O2(199) CH4O2(199) COO 48.04
200.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.09 56.06 15.34 19.73 26.93 30.68
Gas phase thermo for CH3OOH from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(200) SX(200) COO.[Pt] 48.04
201.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.31 72.77 19.83 25.90 33.16 36.12
Thermo library: DFT_QCI_thermo
 CH4O3(201) CH4O3(201) OCOO 64.04
202.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.71 65.85 21.74 28.01 35.12 38.15
Gas phase thermo for HOOCH2OH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
 SX(202) SX(202) OCOO.[Pt] 64.04
203.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.31 90.63 13.61 15.70 18.45 19.50
Thermo library: primaryThermoLibrary
 C2O2(203) C2O2(203) O=C=C=O 56.02
204.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.78 19.72 15.82 19.31 22.60 23.73
Gas phase thermo for OCCO from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
Binding energy corrected by LSR (0.50C) from Pt111
 SX(204) SX(204) O=C([Pt])C(=O)[Pt] 56.02
205.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.78 68.10 14.85 17.71 20.90 22.13
Gas phase thermo for OCCO(S) from Thermo library: primaryThermoLibrary.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(R*vdW) Binding energy corrected by LSR () from Pt111
 C2O2X(205) C2O2X(205) O=C=C=O.[Pt] 56.02
206.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.03 30.30 15.23 19.75 25.01 27.19
Gas phase thermo for OCHCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(206) SX(206) O=CC(=O)[Pt] 57.03
207.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
81.47 -14.93 14.06 15.49 17.96 18.30
Gas phase thermo for [C-]=[O+]C=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
 SX(207) SX(207) O=COC#[Pt] 57.03
208.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.92 41.17 15.94 21.65 29.73 31.33
Gas phase thermo for [C-]=[O+]OC=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cds-OdOsH) +
group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(208) SX(208) O=COOC#[Pt] 73.03
209.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.74 37.15 18.82 24.85 31.19 32.91
Gas phase thermo for O=[C]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) +
radical(OC=OCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from Pt111
 SX(209) SX(209) O=C(O)C(=O)[Pt] 73.03
210.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.99 15.02 18.54 20.54 24.54 25.82
Gas phase thermo for [C-]=[O+]C(=O)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-O2d)H) + group(Cds-CdsCsCs) +
group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(210) SX(210) O=C(O)OC#[Pt] 73.03
211.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.40 26.85 13.46 18.70 26.21 29.89
Gas phase thermo for acetyl from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(211) SX(211) CC(=O)[Pt] 43.04
212.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.55 39.72 15.77 20.87 29.49 33.01
Gas phase thermo for [C-]=[O+]OC from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) +
group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(212) SX(212) COOC#[Pt] 59.04
213.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.27 32.98 18.17 26.24 33.66 36.35
Gas phase thermo for O=[C]CO from Thermo library: DFT_QCI_thermo +
radical(CsCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from Pt111
 SX(213) SX(213) O=C([Pt])CO 59.04
214.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.27 41.04 20.23 30.55 38.76 42.62
Gas phase thermo for O=[C]OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(214) SX(214) O=C([Pt])OCO 75.04
215.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-61.91 45.75 20.91 29.27 35.72 38.55
Gas phase thermo for [C-]=[O+]OCO from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-
OsOsHH) + group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C#*R) Binding energy
corrected by LSR (0.75C) from Pt111
 SX(215) SX(215) OCOOC#[Pt] 75.04
216.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.31 33.85 15.74 22.44 30.89 34.81
Gas phase thermo for acetyloxy from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(216) SX(216) CC(=O)O[Pt] 59.04
217.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.43 43.48 19.58 26.69 37.37 41.32
Gas phase thermo for [O]C(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(217) SX(217) O=C(CO)O[Pt] 75.04
218.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.89 29.71 16.72 22.67 29.85 31.78
Gas phase thermo for [CH]OC=O from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(218) SX(218) O=COC=[Pt] 58.04
219.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.61 43.64 16.32 21.37 28.14 30.13
Gas phase thermo for glyoxal from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2O)*)
Binding energy corrected by LSR () from Pt111
 SX(219) SX(219) O=CC=O.[Pt] 58.04
220.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.95 33.25 18.40 28.59 37.20 39.49
Gas phase thermo for [CH]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(220) SX(220) O=COOC=[Pt] 74.04
221.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.31 44.09 17.19 23.54 30.81 33.19
Gas phase thermo for O=COC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2NR)*)
Binding energy corrected by LSR () from Pt111
 SX(221) SX(221) O=COC=O.[Pt] 74.04
222.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.72 35.20 20.90 28.77 35.46 37.07
Gas phase thermo for [CH]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(222) SX(222) O=C(O)OC=[Pt] 74.04
223.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.12 30.37 18.69 29.17 34.93 37.04
Gas phase thermo for O=CO[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(223) SX(223) O=COC(O)=[Pt] 74.04
224.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-104.11 52.03 19.93 26.00 33.81 36.22
Gas phase thermo for O=CC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR2O)*) Binding energy corrected by LSR () from Pt111
 SX(224) SX(224) O=CC(=O)O.[Pt] 74.04
225.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.99 56.07 14.91 19.92 28.69 32.81
Gas phase thermo for CH3CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
 SX(225) SX(225) CC=O.[Pt] 44.05
226.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.40 29.98 18.03 26.01 34.91 38.92
Gas phase thermo for [CH]OOC from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(226) SX(226) COOC=[Pt] 60.05
227.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.19 39.92 18.99 27.33 35.87 39.25
Gas phase thermo for HOCH2CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
Binding energy corrected by LSR () from Pt111
 SX(227) SX(227) O=CCO.[Pt] 60.05
228.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.13 37.26 23.71 35.07 42.78 45.91
Gas phase thermo for [CH]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(228) SX(228) OCOOC=[Pt] 76.05
229.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.06 67.88 22.02 32.03 40.95 44.90
Gas phase thermo for O=COCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(229) SX(229) O=COCO.[Pt] 76.05
230.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-153.66 44.37 20.18 33.14 43.79 46.67
Gas phase thermo for O=COOC=O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR2NR)*) Binding energy corrected by LSR () from Pt111
 SX(230) SX(230) O=COOC=O.[Pt] 90.03
231.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.32 37.09 23.54 37.03 43.44 45.10
Gas phase thermo for O=COO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(231) SX(231) O=COOC(O)=[Pt] 90.03
232.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-174.43 51.19 21.82 29.97 36.71 38.47
Gas phase thermo for O=COC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR2NR)*) Binding energy corrected by LSR () from Pt111
 SX(232) SX(232) O=COC(=O)O.[Pt] 90.03
233.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.89 68.58 21.74 31.43 43.27 47.34
Gas phase thermo for COOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(233) SX(233) COOC=O.[Pt] 76.05
234.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.26 74.60 26.87 39.89 49.46 52.96
Gas phase thermo for O=COOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(234) SX(234) O=COOCO.[Pt] 92.05
235.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.75 77.35 21.96 29.10 37.94 40.05
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s)
 S(235) S(235) O=C(O)C(=O)O 90.03
236.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-138.24 36.09 23.33 35.61 40.85 42.32
Gas phase thermo for O=C(O)O[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(236) SX(236) O=C(O)OC(O)=[Pt] 90.03
237.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-178.73 44.21 22.64 30.72 40.13 42.13
Gas phase thermo for O=C(O)C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR2NR)*) Binding energy corrected by LSR () from
Pt111
 SX(237) SX(237) O=C(O)C(=O)O.[Pt] 90.03
238.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.66 61.31 17.51 24.42 35.02 39.39
Gas phase thermo for acetic_acid from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
 SX(238) SX(238) CC(=O)O.[Pt] 60.05
239.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-141.42 74.49 19.57 27.98 38.59 42.57
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs)
 S(239) S(239) COC(=O)O 76.05
240.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.13 35.08 23.71 35.07 42.78 45.91
Gas phase thermo for COO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(240) SX(240) COOC(O)=[Pt] 76.05
241.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.57 45.66 20.95 29.80 40.56 44.57
Gas phase thermo for COC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(241) SX(241) COC(=O)O.[Pt] 76.05
242.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-132.91 49.01 21.77 29.72 39.95 44.21
Gas phase thermo for O=C(O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(242) SX(242) O=C(O)CO.[Pt] 76.05
243.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-186.78 80.52 24.70 36.43 44.79 48.18
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
 S(243) S(243) O=C(O)OCO 92.05
244.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.49 41.11 28.85 43.52 49.03 51.51
Gas phase thermo for O[C]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(244) SX(244) OCOOC(O)=[Pt] 92.05
245.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-189.18 73.60 26.65 38.46 46.87 50.18
Gas phase thermo for O=C(O)OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from
Pt111
 SX(245) SX(245) O=C(O)OCO.[Pt] 92.05
246.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.84 44.46 19.66 26.74 37.91 42.90
Gas phase thermo for CC([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(246) SX(246) CC(O)O[Pt] 61.06
247.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-128.32 55.18 23.96 31.36 42.29 47.34
Gas phase thermo for [O]C(O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsHH) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(247) SX(247) OCC(O)O[Pt] 77.06
248.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.03 48.56 25.56 36.58 44.62 49.09
Gas phase thermo for O[CH]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from
Pt111
 SX(248) SX(248) OCOC(O)[Pt] 77.06
249.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.18 26.23 17.94 24.28 34.58 39.51
Gas phase thermo for CH3CH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(249) SX(249) CCO[Pt] 45.06
250.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.93 26.21 16.33 23.15 33.86 38.88
Gas phase thermo for CH3OCH2 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(250) SX(250) COC[Pt] 45.06
251.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.38 30.84 23.20 31.69 40.04 44.83
Gas phase thermo for HOCH2CH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(251) SX(251) OCCO[Pt] 61.06
252.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.40 33.30 23.57 30.67 39.44 43.95
Gas phase thermo for HOCH2OCH2 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(252) SX(252) OCOC[Pt] 61.06
253.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.07 35.03 17.12 23.83 35.54 41.32
Gas phase thermo for DME from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
Binding energy corrected by LSR () from Pt111
 DME(253) DME(253) COC.[Pt] 46.07
254.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.14 72.22 19.43 26.82 38.95 44.77
Thermo library: DFT_QCI_thermo
 S(254) S(254) COOC 62.07
255.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.54 65.30 21.31 28.94 40.89 46.80
Gas phase thermo for CH3OOCH3 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
 SX(255) SX(255) COOC.[Pt] 62.07
256.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.59 42.83 22.06 31.87 41.61 47.00
Gas phase thermo for COCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(256) SX(256) COCO.[Pt] 62.07
257.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.67 79.51 25.08 35.89 46.73 51.77
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH)
 COOCO(257) COOCO(257) COOCO 78.07
258.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.07 72.59 27.03 37.93 48.81 53.77
Gas phase thermo for COOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(258) SX(258) COOCO.[Pt] 78.07
259.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.20 69.39 27.77 40.53 47.97 52.59
Gas phase thermo for OCOCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(259) SX(259) OCOCO.[Pt] 78.07
260.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.03 85.54 30.22 44.34 52.97 57.38
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH)
 S(260) S(260) OCOOCO 94.07
261.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.43 78.62 32.17 46.38 55.05 59.37
Gas phase thermo for OCOOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from
Pt111
 SX(261) SX(261) OCOOCO.[Pt] 94.07
262.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.29 22.67 7.26 8.27 10.65 11.38
Gas phase thermo for [C]=O from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CdCdJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.50C) from
Pt111
 COX2(262) COX2(262) O=C([Pt])[Pt] 28.01
263.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.57 4.60 4.97 4.97 4.97 4.97
Gas phase thermo for O(T) from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (1.00O) from Pt111
 OX2(263) OX2(263) [Pt]O[Pt] 16.00
264.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
107.20 16.07 11.54 13.66 18.00 17.82
Gas phase thermo for [O][C][O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(OCOJ) + radical(OCOJ) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.50C+1.00O) from Pt111
 CO2X3(264) CO2X3(264) [Pt]OC(=[Pt])O[Pt] 44.01
265.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.75 48.35 21.63 26.51 30.66 30.63
Gas phase thermo for [O]C(=O)C([O])=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ) + radical(C=OC=OOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (1.00O) from Pt111
 SX(265) SX(265) O=C(O[Pt])C(=O)O[Pt] 88.02
266.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.57 50.62 19.37 24.91 29.66 30.91
Gas phase thermo for [O]C(=O)O[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical(OC=OOJ) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(266) SX(266) O=C([Pt])OC(=O)O[Pt] 88.02
267.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.25 42.73 20.33 31.12 38.45 40.21
Gas phase thermo for O=[C]OO[C]=O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH) + radical((O)CJOC) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(267) SX(267) O=C([Pt])OOC(=O)[Pt] 88.02
268.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.61 37.39 18.75 24.62 34.08 37.78
Gas phase thermo for [O]CC([O])=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(C=OCOJ) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR
(1.00O) from Pt111
 SX(268) SX(268) O=C(CO[Pt])O[Pt] 74.04
269.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.72 41.23 17.52 25.91 35.71 39.05
Gas phase thermo for [O]CO[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCOJ) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(269) SX(269) O=C([Pt])OCO[Pt] 74.04
270.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.04 34.07 19.32 26.72 34.36 36.90
Gas phase thermo for [CH2]OC([O])=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(OC=OOJ) + radical(CsJOC(O)). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected
by LSR (0.25C+0.50O) from Pt111
 SX(270) SX(270) O=C(O[Pt])OC[Pt] 74.04
271.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.96 40.92 19.65 29.14 38.38 41.46
Gas phase thermo for [CH2]OO[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CsJOOC) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(271) SX(271) O=C([Pt])OOC[Pt] 74.04
272.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.67 55.83 21.40 27.89 37.66 41.29
Gas phase thermo for [O]C(=O)C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) +
group(Cds-OdCsOs) + radical(C=OCOJ) + radical(CCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (1.00O) from Pt111
 SX(272) SX(272) O=C(O[Pt])C(O)O[Pt] 90.03
273.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-108.31 56.22 19.49 25.89 37.67 41.46
Gas phase thermo for [O]C(O)O[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cds-OdOsH) + radical(OCOJ) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(273) SX(273) O=C([Pt])OC(O)O[Pt] 90.03
274.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.52 51.46 22.40 30.66 38.57 41.53
Gas phase thermo for [O]C(=O)O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(OC=OOJ) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(274) SX(274) O=C(O[Pt])OC(O)[Pt] 90.03
275.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.05 51.38 25.22 35.14 42.89 45.40
Gas phase thermo for O=[C]OO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical(OCJO) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(275) SX(275) O=C([Pt])OOC(O)[Pt] 90.03
276.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.01 63.30 25.89 35.48 50.29 55.69
Gas phase thermo for COC([O])C([O])=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cds-OdCsOs) + radical(C=OCOJ) + radical(CCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (1.00O) from Pt111
 SX(276) SX(276) COC(O[Pt])C(=O)O[Pt] 104.06
277.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-102.64 63.69 24.30 33.47 50.12 56.01
Gas phase thermo for COC([O])O[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(OCOJ) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(277) SX(277) COC(O[Pt])OC(=O)[Pt] 104.06
278.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.86 58.93 27.34 38.11 51.22 56.00
Gas phase thermo for CO[CH]OC([O])=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ) + radical(OCJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(278) SX(278) COC([Pt])OC(=O)O[Pt] 104.06
279.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.39 58.85 30.15 42.59 55.47 59.89
Gas phase thermo for CO[CH]OO[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(OCJO) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.50C) from Pt111
 SX(279) SX(279) COC([Pt])OOC(=O)[Pt] 104.06
280.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.11 15.32 9.68 11.85 14.79 16.22
Gas phase thermo for HCO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from Pt111
 HCOX(280) HCOX(280) O=C[Pt].[Pt] 29.02
281.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.56 10.07 8.09 9.13 9.92 10.61
Gas phase thermo for OH(D) from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 HOX2(281) HOX2(281) O[Pt].[Pt] 17.01
282.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.79 27.26 12.55 16.02 19.83 21.37
Gas phase thermo for formyloxy from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(282) SX(282) O=CO[Pt].[Pt] 45.02
283.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.54 27.52 10.84 15.30 19.99 21.72
Gas phase thermo for HOCO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 HOCOX(283) HOCOX(283) O=C(O)[Pt].[Pt] 45.02
284.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.49 30.64 13.56 17.38 20.74 21.90
Gas phase thermo for CO3t1 from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (1.00O) from Pt111
 CO3X2(284) CO3X2(284) O=C(O[Pt])O[Pt] 60.01
285.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.60 34.33 13.06 17.18 21.37 22.80
Gas phase thermo for CO3t2 from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C+0.50O) from Pt111
 CO3X2(285) CO3X2(285) O=C([Pt])OO[Pt] 60.01
286.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.91 18.33 12.52 13.97 15.56 16.34
Gas phase thermo for HO2 from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*OR) Binding energy corrected by LSR (0.50O) from Pt111
 HO2X(286) HO2X(286) OO[Pt].[Pt] 33.01
287.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.09 20.30 18.92 23.27 25.79 27.29
Gas phase thermo for O=[C]OO from Thermo library: DFT_QCI_thermo +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(287) SX(287) OOC(=[Pt])O[Pt] 61.02
288.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-127.60 31.49 14.47 19.72 24.61 26.32
Gas phase thermo for [O]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
radical(OC=OOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(288) SX(288) O=C(O)O[Pt].[Pt] 61.02
289.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.67 33.49 17.48 21.76 25.32 27.13
Gas phase thermo for O=[C]OO from Thermo library: DFT_QCI_thermo +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(289) SX(289) O=C([Pt])OO.[Pt] 61.02
290.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.23 28.92 20.06 28.78 30.31 31.06
Gas phase thermo for [O]C([O])=C=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + missing(O2d-Cdd) +
group(Cds-(Cdd-O2d)OsOs) + missing(Cdd-CdO2d) + radical(C=COJ) + radical(C=COJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(290) SX(290) O=C([Pt])C(=O)O[Pt] 72.02
291.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.90 42.44 17.34 21.52 25.48 26.72
Gas phase thermo for O=[C]O[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(291) SX(291) O=C([Pt])OC(=O)[Pt] 72.02
292.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.32 14.44 17.23 18.22 20.83 21.25
Gas phase thermo for [C-]=[O+]C([O])=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-O2d)H) + group(Cds-CdsCsCs) +
group(CsJ2_singlet-CsH) + radical(OJC=O) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*OR) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(292) SX(292) O=C(O[Pt])OC#[Pt] 72.02
293.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.12 40.14 16.43 20.90 26.40 27.30
Gas phase thermo for [C-]=[O+]O[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cds-OdOsH) +
group(CsJ2_singlet-CsH) + radical((O)CJOC) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding
energy corrected by LSR (1.00C) from Pt111
 SX(293) SX(293) O=C([Pt])OOC#[Pt] 72.02
294.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.03 30.30 15.23 19.75 25.01 27.19
Gas phase thermo for OCHCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(294) SX(294) O=CC(=O)[Pt].[Pt] 57.03
295.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.23 35.25 18.84 24.93 30.51 31.93
Gas phase thermo for [CH]OC([O])=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(OC=OOJ) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(295) SX(295) O=C(O[Pt])OC=[Pt] 73.03
296.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.08 32.22 18.96 27.78 33.97 35.44
Gas phase thermo for [CH]OO[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(296) SX(296) O=C([Pt])OOC=[Pt] 73.03
297.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.35 31.66 18.24 23.85 29.18 30.93
Gas phase thermo for O=[C]OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(297) SX(297) O=COC(=[Pt])O[Pt] 73.03
298.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.35 41.50 18.45 23.69 29.60 30.86
Gas phase thermo for [O]C(=O)C=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) +
radical(C=OC=OOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(298) SX(298) O=CC(=O)O[Pt].[Pt] 73.03
299.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.94 44.85 16.79 22.32 28.72 30.77
Gas phase thermo for O=[C]OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(299) SX(299) O=COC(=O)[Pt].[Pt] 73.03
300.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.12 29.84 18.41 22.85 26.71 27.84
Gas phase thermo for formylperoxy from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*OR) Binding energy corrected by LSR (0.50O) from Pt111
 SX(300) SX(300) O=COO[Pt].[Pt] 61.02
301.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.70 30.56 21.22 33.45 42.16 44.41
Gas phase thermo for O=[C]OOC=O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(301) SX(301) O=COOC(=[Pt])O[Pt] 89.03
302.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-149.82 50.49 20.35 26.52 32.47 34.08
Gas phase thermo for [O]C(=O)OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical(OC=OOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(302) SX(302) O=COC(=O)O[Pt].[Pt] 89.03
303.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.29 43.75 19.77 31.92 41.68 44.26
Gas phase thermo for O=[C]OOC=O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(303) SX(303) O=COOC(=O)[Pt].[Pt] 89.03
304.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.74 37.15 18.82 24.85 31.19 32.91
Gas phase thermo for O=[C]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) +
radical(OC=OCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from Pt111
 SX(304) SX(304) O=C(O)C(=O)[Pt].[Pt] 73.03
305.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.75 36.15 21.28 31.76 35.89 37.18
Gas phase thermo for [O]C(=O)O[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(OC=OOJ) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding
energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(305) SX(305) O=C(O[Pt])OC(O)=[Pt] 89.03
306.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.28 36.07 24.10 36.23 40.21 41.05
Gas phase thermo for O=[C]OO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical(CH2_triplet) + radical((O)CJOC). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding
energy corrected by LSR (0.75C) from Pt111
 SX(306) SX(306) O=C([Pt])OOC(O)=[Pt] 89.03
307.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-135.47 37.38 22.87 30.28 35.08 36.21
Gas phase thermo for O=[C]OC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(307) SX(307) O=C(O)OC(=[Pt])O[Pt] 89.03
308.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-149.68 47.28 22.36 28.89 35.63 36.78
Gas phase thermo for [O]C(=O)C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O) from Pt111
 SX(308) SX(308) O=C(O)C(=O)O[Pt].[Pt] 89.03
309.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-151.06 50.57 21.42 28.76 34.61 36.06
Gas phase thermo for O=[C]OC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(309) SX(309) O=C(O)OC(=O)[Pt].[Pt] 89.03
310.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-62.18 48.83 19.54 25.17 32.03 34.88
Gas phase thermo for [O]C(O)[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) +
radical(C=OCOJ) + radical(CsCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*RO) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(310) SX(310) O=C([Pt])C(O)O[Pt] 74.04
311.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.45 44.28 13.84 15.07 25.92 28.46
Gas phase thermo for [O]C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
radical(OCOJ) + radical(OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (1.00O) from
Pt111
 SX(311) SX(311) OC(O[Pt])O[Pt] 62.02
312.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.86 44.65 20.37 27.28 34.39 37.34
Gas phase thermo for O=[C]O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCJO) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(312) SX(312) O=C([Pt])OC(O)[Pt] 74.04
313.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.01 43.87 17.52 20.50 26.82 29.57
Gas phase thermo for [O]O[CH]O from Thermo library: DFT_QCI_thermo +
radical(ROOJ) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O)
from Pt111
 SX(313) SX(313) OC([Pt])OO[Pt] 62.02
314.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.76 33.60 16.61 23.49 29.87 32.16
Gas phase thermo for [O]C[C]=O from Thermo library: DFT_QCI_thermo +
radical(C=OCOJ) + radical(CsCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*RO) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(314) SX(314) O=C([Pt])CO[Pt] 58.04
315.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.31 29.83 11.85 15.14 23.74 26.33
Gas phase thermo for [O]C[O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(OCOJ) + radical(OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (1.00O) from
Pt111
 SX(315) SX(315) [Pt]OCO[Pt] 46.03
316.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.62 29.25 17.72 23.68 29.01 30.92
Gas phase thermo for [CH2]O[C]=O from Thermo library: DFT_QCI_thermo +
radical(CsJOC(O)H) + radical((O)CJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(316) SX(316) O=C([Pt])OC[Pt] 58.04
317.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.91 29.76 10.95 14.74 20.37 23.71
Gas phase thermo for [CH2]O[O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(ROOJ) + radical(CsJOOH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(317) SX(317) [Pt]COO[Pt] 46.03
318.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.35 37.77 14.80 21.51 31.44 35.46
Gas phase thermo for CH3OCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(318) SX(318) COC(=O)[Pt].[Pt] 59.04
319.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.39 28.14 16.46 20.88 27.16 30.36
Gas phase thermo for CH3OO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*OR) Binding energy corrected by LSR (0.50O) from Pt111
 SX(319) SX(319) COO[Pt].[Pt] 47.03
320.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.31 33.85 15.74 22.44 30.89 34.81
Gas phase thermo for acetyloxy from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(320) SX(320) CC(=O)O[Pt].[Pt] 59.04
321.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.51 28.55 21.39 31.48 41.52 45.22
Gas phase thermo for COO[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(321) SX(321) COOC(=[Pt])O[Pt] 75.04
322.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.79 40.66 18.65 26.31 36.28 40.32
Gas phase thermo for COC([O])=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(OC=OOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(322) SX(322) COC(=O)O[Pt].[Pt] 75.04
323.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.10 41.74 19.94 29.96 41.04 45.07
Gas phase thermo for COO[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(323) SX(323) COOC(=O)[Pt].[Pt] 75.04
324.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.27 41.04 20.23 30.55 38.76 42.62
Gas phase thermo for O=[C]OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(324) SX(324) O=C([Pt])OCO.[Pt] 75.04
325.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.41 36.11 21.79 27.20 32.96 35.60
Gas phase thermo for HOCH2OO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*OR) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(325) SX(325) OCOO[Pt].[Pt] 63.03
326.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.43 43.48 19.58 26.69 37.37 41.32
Gas phase thermo for [O]C(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(326) SX(326) O=C(CO)O[Pt].[Pt] 75.04
327.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.88 34.58 26.53 39.93 47.75 50.83
Gas phase thermo for O=[C]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(327) SX(327) OCOOC(=[Pt])O[Pt] 91.04
328.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.16 46.69 23.78 34.76 42.49 45.93
Gas phase thermo for [O]C(=O)OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(OC=OOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O) from Pt111
 SX(328) SX(328) O=C(O[Pt])OCO.[Pt] 91.04
329.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.46 47.77 25.08 38.41 47.27 50.68
Gas phase thermo for O=[C]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(329) SX(329) O=C([Pt])OOCO.[Pt] 91.04
330.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.23 28.92 20.06 28.78 30.31 31.06
Gas phase thermo for [O]C([O])=C=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + missing(O2d-Cdd) +
group(Cds-(Cdd-O2d)OsOs) + missing(Cdd-CdO2d) + radical(C=COJ) + radical(C=COJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(330) SX(330) O=C([Pt])C(=O)O[Pt].[Pt] 72.02
331.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.49 30.64 13.56 17.38 20.74 21.90
Gas phase thermo for CO3t1 from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (1.00O) from Pt111
 CO3X3(331) CO3X3(331) O=C(O[Pt])O[Pt].[Pt] 60.01
332.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.90 42.44 17.34 21.52 25.48 26.72
Gas phase thermo for O=[C]O[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(332) SX(332) O=C([Pt])OC(=O)[Pt].[Pt] 72.02
333.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.60 34.33 13.06 17.18 21.37 22.80
Gas phase thermo for CO3t2 from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C+0.50O) from Pt111
 CO3X3(333) CO3X3(333) O=C([Pt])OO[Pt].[Pt] 60.01
334.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.39 43.07 17.85 20.50 31.66 33.21
Gas phase thermo for [O][C]([O])O[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cds-OdOsH) + radical(OCOJ) + radical(OCOJ) + radical(Cs_P) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+1.00O) from
Pt111
 SX(334) SX(334) O=C(O[Pt])OC(=[Pt])O[Pt] 88.02
335.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
74.37 33.04 23.57 33.17 37.94 37.81
Gas phase thermo for [O][C]OO[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical(OCOJ) + radical(CH2_triplet) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(335) SX(335) O=C([Pt])OOC(=[Pt])O[Pt] 88.02
336.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.57 50.62 19.37 24.91 29.66 30.91
Gas phase thermo for [O]C(=O)O[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical(OC=OOJ) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(336) SX(336) O=C([Pt])OC(=O)O[Pt].[Pt] 88.02
337.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.25 42.73 20.33 31.12 38.45 40.21
Gas phase thermo for O=[C]OO[C]=O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH) + radical((O)CJOC) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(337) SX(337) O=C([Pt])OOC(=O)[Pt].[Pt] 88.02
338.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.75 48.35 21.63 26.51 30.66 30.63
Gas phase thermo for [O]C(=O)C([O])=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ) + radical(C=OC=OOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (1.00O) from Pt111
 SX(338) SX(338) O=C(O[Pt])C(=O)O[Pt].[Pt] 88.02
339.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
177.31 2.85 4.97 4.97 4.97 4.97
Gas phase thermo for C(T) from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (1.00C) from Pt111
 CX2(339) CX2(339) [Pt]C#[Pt] 12.01
340.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
79.54 -8.84 17.86 21.30 24.16 24.10
Gas phase thermo for [C-]=[O+]C[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH)
+ radical(CsOJ) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR
(0.75C+0.50O) from Pt111
 SX(340) SX(340) [Pt]OCOC#[Pt] 58.04
341.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.03 40.81 16.89 21.31 26.95 28.81
Gas phase thermo for [C-]=[O+]O[CH2] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) +
group(CsJ2_singlet-CsH) + radical(CsJO) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*R) Binding energy
corrected by LSR (1.00C) from Pt111
 SX(341) SX(341) [Pt]COOC#[Pt] 58.04
342.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.21 24.15 20.61 23.26 30.48 31.61
Gas phase thermo for [C-]=[O+]C([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsCsCs) +
group(CsJ2_singlet-CsH) + radical(OCOJ) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*OR) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(342) SX(342) OC(O[Pt])OC#[Pt] 74.04
343.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.50 49.36 21.04 26.05 31.28 33.31
Gas phase thermo for [C-]=[O+]O[CH]O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-
OsOsHH) + group(CsJ2_singlet-CsH) + radical(OCJO) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding
energy corrected by LSR (1.00C) from Pt111
 SX(343) SX(343) OC([Pt])OOC#[Pt] 74.04
344.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.87 31.62 25.52 30.74 42.98 46.13
Gas phase thermo for [C-]=[O+]C([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsCs) +
group(Cs-OsHHH) + group(CsJ2_singlet-CsH) + radical(OCOJ) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(344) SX(344) COC(O[Pt])OC#[Pt] 88.06
345.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.16 56.83 25.96 33.53 43.78 47.84
Gas phase thermo for [C-]=[O+]O[CH]OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + group(CsJ2_singlet-CsH) + radical(OCJO) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (1.00C) from Pt111
 SX(345) SX(345) COC([Pt])OOC#[Pt] 88.06
346.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.53 3.64 5.17 7.49 9.44 10.72
Gas phase thermo for CH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding
energy corrected by LSR (0.75C) from Pt111
 CHX(346) CHX(346) C#[Pt].[Pt] 13.02
347.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.02 12.61 9.87 12.33 15.57 16.91
Gas phase thermo for [C-]=[OH+] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
 CHOX2(347) CHOX2(347) OC#[Pt].[Pt] 29.02
348.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.09 10.06 8.80 10.04 12.20 12.05
Gas phase thermo for [C-]=[O+][O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-Cd)(Cds-Cd)) + group(CsJ2_singlet-CsH) +
radical(CsOJ) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C+0.50O)
from Pt111
 CO2X2(348) CO2X2(348) [Pt]OOC#[Pt] 44.01
349.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.30 11.52 9.78 11.65 15.00 15.64
Gas phase thermo for [C-]=[O+]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-Cd)(Cds-Cd)) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111
 SX(349) SX(349) OOC#[Pt].[Pt] 45.02
350.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
123.16 10.22 11.80 14.91 17.31 18.20
Gas phase thermo for C2O(S) from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(R*bidentate)
Binding energy corrected by LSR (1.00C) from Pt111
 C2OX2(350) C2OX2(350) O=C([Pt])C#[Pt] 40.02
351.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
121.12 41.64 10.69 14.27 21.39 22.45
Gas phase thermo for [O][C]=[C][O] from Thermo library: DFT_QCI_thermo +
radical(C=COJ) + radical(C=COJ) + radical(C=CJO) + radical(C=CJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(351) SX(351) O=C([Pt])C(=[Pt])O[Pt] 56.02
352.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
130.27 -13.81 13.22 13.55 14.27 13.65
Gas phase thermo for [C-]=[O+][C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) + radical(CsCJ=O)
+ radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (1.00C) from Pt111
 SX(352) SX(352) O=C([Pt])OC#[Pt] 56.02
353.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
172.12 41.67 14.35 15.38 18.75 19.10
Gas phase thermo for [C-]=[O+][O+]=[C-] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(CsJ2_singlet-CsH) +
group(CsJ2_singlet-CsH) + radical(Cs_P) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*R) Binding energy
corrected by LSR (1.50C) from Pt111
 SX(353) SX(353) [Pt]#COOC#[Pt] 56.02
354.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.38 29.05 13.19 17.52 21.19 22.07
Gas phase thermo for C=C([O])[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdOsOs) +
group(CdJ2_singlet-Cds) + radical(C=COJ) + radical(C=COJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding
energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(354) SX(354) O=C(C#[Pt])O[Pt] 56.02
355.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.40 21.07 11.44 15.49 19.19 20.94
Gas phase thermo for C=C[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(Cds-CdOsH) + group(CdJ2_singlet-Cds) +
radical(C=COJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111
 SX(355) SX(355) O=CC#[Pt].[Pt] 41.03
356.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.05 21.27 14.88 19.95 25.15 27.36
Gas phase thermo for OCHCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(356) SX(356) O=CC(=[Pt])O[Pt] 57.03
357.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
117.49 40.17 15.51 18.76 22.65 23.55
Gas phase thermo for [C-]=[O+]O[CH] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) +
group(CsJ2_singlet-CsH) + radical(CH2_triplet) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding
energy corrected by LSR (1.25C) from Pt111
 SX(357) SX(357) [Pt]=COOC#[Pt] 57.03
358.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
81.47 -14.93 14.06 15.49 17.96 18.30
Gas phase thermo for [C-]=[O+]C=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
 SX(358) SX(358) O=COC#[Pt].[Pt] 57.03
359.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.92 41.17 15.94 21.65 29.73 31.33
Gas phase thermo for [C-]=[O+]OC=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cds-OdOsH) +
group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(359) SX(359) O=COOC#[Pt].[Pt] 73.03
360.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.30 28.26 15.67 20.98 24.52 25.95
Gas phase thermo for C=C([O])O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdOsOs) +
group(CdJ2_singlet-Cds) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(360) SX(360) O=C(O)C#[Pt].[Pt] 57.03
361.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.76 28.12 18.46 25.06 31.30 33.08
Gas phase thermo for O=[C]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) +
radical(OC=OCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(361) SX(361) O=C(O)C(=[Pt])O[Pt] 73.03
362.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.13 44.02 20.66 27.14 28.97 29.10
Gas phase thermo for [C-]=[O+]O[C]O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-
OsOsHH) + group(CsJ2_singlet-CsH) + radical(CH2_triplet) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (1.25C) from Pt111
 SX(362) SX(362) OC(=[Pt])OOC#[Pt] 73.03
363.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.99 15.02 18.54 20.54 24.54 25.82
Gas phase thermo for [C-]=[O+]C(=O)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-O2d)H) + group(Cds-CdsCsCs) +
group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(363) SX(363) O=C(O)OC#[Pt].[Pt] 73.03
364.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.90 42.41 15.21 19.80 26.35 28.48
Gas phase thermo for [CH2]C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(CsJ2_singlet-CsH) +
radical(CCOJ) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C+0.50O)
from Pt111
 SX(364) SX(364) OC(C#[Pt])O[Pt] 58.04
365.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
93.05 -4.77 18.06 20.96 23.28 22.99
Gas phase thermo for [C-]=[O+][CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH)
+ radical(Cs_P) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR
(1.00C) from Pt111
 SX(365) SX(365) OC([Pt])OC#[Pt] 58.04
366.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.38 32.15 11.42 15.14 21.67 24.34
Gas phase thermo for [CH2]C[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(366) SX(366) [Pt]OCC#[Pt] 42.04
367.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
132.53 -34.72 13.59 15.90 16.81 15.42
Gas phase thermo for [C-]=[O+][CH2] from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (1.00C) from Pt111
 SX(367) SX(367) [Pt]COC#[Pt] 42.04
368.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.42 17.82 13.10 18.91 26.36 30.06
Gas phase thermo for acetyl from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(368) SX(368) CC(=[Pt])O[Pt] 43.04
369.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
71.63 -39.51 14.38 17.77 20.55 20.07
Gas phase thermo for [C-]=[O+]C from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
 SX(369) SX(369) COC#[Pt].[Pt] 43.04
370.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.77 24.58 16.25 23.04 31.91 35.62
Gas phase thermo for CH3OCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(370) SX(370) COC(=[Pt])O[Pt] 59.04
371.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.55 39.72 15.77 20.87 29.49 33.01
Gas phase thermo for [C-]=[O+]OC from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) +
group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(371) SX(371) COOC#[Pt].[Pt] 59.04
372.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.29 23.95 17.82 26.44 33.80 36.51
Gas phase thermo for O=[C]CO from Thermo library: DFT_QCI_thermo +
radical(CsCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(372) SX(372) OCC(=[Pt])O[Pt] 59.04
373.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.15 -7.38 18.83 22.91 26.96 27.68
Gas phase thermo for [C-]=[O+]CO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH)
+ radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
 SX(373) SX(373) OCOC#[Pt].[Pt] 59.04
374.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.68 27.85 21.67 32.07 39.25 42.77
Gas phase thermo for O=[C]OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(374) SX(374) OCOC(=[Pt])O[Pt] 75.04
375.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-61.91 45.75 20.91 29.27 35.72 38.55
Gas phase thermo for [C-]=[O+]OCO from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-
OsOsHH) + group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C#*R) Binding energy
corrected by LSR (0.75C) from Pt111
 SX(375) SX(375) OCOOC#[Pt].[Pt] 75.04
376.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.38 29.05 13.19 17.52 21.19 22.07
Gas phase thermo for C=C([O])[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdOsOs) +
group(CdJ2_singlet-Cds) + radical(C=COJ) + radical(C=COJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding
energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(376) SX(376) O=C(C#[Pt])O[Pt].[Pt] 56.02
377.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
130.27 -13.81 13.22 13.55 14.27 13.65
Gas phase thermo for [C-]=[O+][C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) + radical(CsCJ=O)
+ radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (1.00C) from Pt111
 SX(377) SX(377) O=C([Pt])OC#[Pt].[Pt] 56.02
378.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.09 10.06 8.80 10.04 12.20 12.05
Gas phase thermo for [C-]=[O+][O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-Cd)(Cds-Cd)) + group(CsJ2_singlet-CsH) +
radical(CsOJ) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C+0.50O)
from Pt111
 CO2X3(378) CO2X3(378) [Pt].[Pt]OOC#[Pt] 44.01
379.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.46 32.55 18.84 24.70 27.95 29.11
Gas phase thermo for [O][C]=C([O])[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-
CdsCsCs) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=COJ) + radical(C=COJ)
+ radical(C=CJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+1.00O) from
Pt111
 SX(379) SX(379) O=C(O[Pt])C(=[Pt])O[Pt] 72.02
380.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.57 24.94 18.72 25.31 29.43 29.75
Gas phase thermo for [O][C]O[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCOJ) + radical(CH2_triplet) + radical((O)CJOC). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(380) SX(380) O=C([Pt])OC(=[Pt])O[Pt] 72.02
381.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
233.78 38.29 20.77 24.98 27.51 26.86
Gas phase thermo for [C-]=[O+]O[C][O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-
OsOsHH) + group(CsJ2_singlet-CsH) + radical(OCOJ) + radical(CH2_triplet) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (1.25C+0.50O) from
Pt111
 SX(381) SX(381) [Pt]OC(=[Pt])OOC#[Pt] 72.02
382.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.12 40.14 16.43 20.90 26.40 27.30
Gas phase thermo for [C-]=[O+]O[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cds-OdOsH) +
group(CsJ2_singlet-CsH) + radical((O)CJOC) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding
energy corrected by LSR (1.00C) from Pt111
 SX(382) SX(382) O=C([Pt])OOC#[Pt].[Pt] 72.02
383.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.32 14.44 17.23 18.22 20.83 21.25
Gas phase thermo for [C-]=[O+]C([O])=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-O2d)H) + group(Cds-CdsCsCs) +
group(CsJ2_singlet-CsH) + radical(OJC=O) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*OR) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(383) SX(383) O=C(O[Pt])OC#[Pt].[Pt] 72.02
384.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
284.53 24.50 14.01 15.40 16.56 16.18
Gas phase thermo for [CH2][C][O] from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) +
radical(CH2_triplet) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(1.25C+0.50O) from Pt111
 C2OX3(384) C2OX3(384) [Pt]OC(=[Pt])C#[Pt] 40.02
385.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
253.51 28.69 14.59 14.65 15.79 15.41
Gas phase thermo for [C-]=[O+][CH2] from Thermo group additivity estimation:
group(O2s-CsCs) + group(CsJ2_singlet-CsH) + group(CsJ2_singlet-CsH) +
radical(Cs_P) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR (1.50C) from
Pt111
 C2OX3(385) C2OX3(385) [Pt].[Pt]#COC#[Pt] 40.02
386.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
248.46 33.42 18.22 20.14 22.22 21.76
Gas phase thermo for [O][C][C][O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ) + radical(CH2_triplet) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) Binding energy corrected by LSR (1.00C+1.00O) from
Pt111
 SX(386) SX(386) [Pt]OC(=[Pt])C(=[Pt])O[Pt] 56.02
387.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
143.84 20.29 15.39 19.76 22.15 22.54
Gas phase thermo for [C]O[C]=O from Thermo library: DFT_QCI_thermo +
radical((O)CJOCH3) + radical(CJ3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(1.25C+0.50O) from Pt111
 SX(387) SX(387) [Pt]OC(=[Pt])OC#[Pt] 56.02
388.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
172.12 41.67 14.35 15.38 18.75 19.10
Gas phase thermo for [C-]=[O+][O+]=[C-] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(CsJ2_singlet-CsH) +
group(CsJ2_singlet-CsH) + radical(Cs_P) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*R) Binding energy
corrected by LSR (1.50C) from Pt111
 SX(388) SX(388) [Pt].[Pt]#COOC#[Pt] 56.02
389.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.66 62.66 28.85 38.84 54.79 61.85
Gas phase thermo for COC([O])CO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + group(Cs-OsHHH) + radical(CCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(389) SX(389) COC(CO)O[Pt] 91.09
390.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.36 56.04 30.48 44.05 57.15 63.60
Gas phase thermo for CO[CH]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(390) SX(390) COC([Pt])OCO 91.09
391.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.15 -7.38 18.83 22.91 26.96 27.68
Gas phase thermo for [C-]=[O+]CO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH)
+ radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
 SX(391) SX(391) OCOC#[Pt] 59.04
392.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.73 32.36 22.00 30.84 36.54 39.50
Gas phase thermo for [CH]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(392) SX(392) OCOC=[Pt] 60.05
393.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.26 33.25 24.44 37.67 41.96 44.73
Gas phase thermo for O[C]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(393) SX(393) OCOC(O)=[Pt] 76.05
394.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-52.57 37.94 17.03 24.32 35.48 41.25
Gas phase thermo for ethanol from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
Binding energy corrected by LSR () from Pt111
 SX(394) SX(394) CCO.[Pt] 46.07
395.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.44 71.66 20.68 30.05 39.64 45.00
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH)
 COCO(395) COCO(395) COCO 62.07
396.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.51 47.69 22.37 29.72 40.30 46.05
Gas phase thermo for OCCO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(396) SX(396) OCCO.[Pt] 62.07
397.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.80 76.31 25.82 38.49 45.90 50.60
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH)
 OCOCO(397) OCOCO(397) OCOCO 78.07
398.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.27 32.98 18.17 26.24 33.66 36.35
Gas phase thermo for O=[C]CO from Thermo library: DFT_QCI_thermo +
radical(CsCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from Pt111
 SX(398) SX(398) O=C([Pt])CO.[Pt] 59.04
399.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.98 30.58 14.36 20.25 26.66 29.76
Gas phase thermo for HOCH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(399) SX(399) OCO[Pt].[Pt] 47.03
400.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.80 31.24 13.38 18.54 24.92 28.14
Gas phase thermo for [CH2]CO from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111
 SX(400) SX(400) OCC#[Pt].[Pt] 43.04
401.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.36 76.52 20.99 27.90 38.33 44.05
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH)
 OCCO(401) OCCO(401) OCCO 62.07
402.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
105.72 21.15 8.97 11.57 14.34 15.67
Gas phase thermo for [C]O from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CJ3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.75C) from Pt111
 CHOX2(402) CHOX2(402) OC([Pt])=[Pt] 29.02
403.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
37.78 7.34 6.78 8.36 10.58 11.38
Gas phase thermo for [C]=O from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CdCdJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*(=R)) Binding energy corrected by LSR (0.50C)
from Pt111
 COX2(403) COX2(403) O=C=[Pt].[Pt] 28.01
404.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
136.14 10.98 6.67 8.19 10.24 11.34
Gas phase thermo for [CH] from Thermo library: primaryThermoLibrary +
radical(CJ3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.75C) from Pt111
 CHX2(404) CHX2(404) [Pt]C=[Pt] 13.02
405.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.81 32.55 19.30 26.20 33.49 35.92
Gas phase thermo for [CH]OC[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(405) SX(405) [Pt]OCOC=[Pt] 59.04
406.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.54 29.16 17.74 25.18 32.25 35.31
Gas phase thermo for [CH]OO[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOOC) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(406) SX(406) [Pt]COOC=[Pt] 59.04
407.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.77 47.53 21.66 25.79 35.77 38.14
Gas phase thermo for [CH]OC([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(407) SX(407) OC(O[Pt])OC=[Pt] 75.04
408.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
29.28 40.87 23.85 31.79 38.41 40.63
Gas phase thermo for [CH]OO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy
corrected by LSR (0.75C) from Pt111
 SX(408) SX(408) OC([Pt])OOC=[Pt] 75.04
409.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.11 55.01 26.58 33.28 48.27 52.67
Gas phase thermo for [CH]OC([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(409) SX(409) COC(O[Pt])OC=[Pt] 89.07
410.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.95 48.34 28.80 39.23 51.08 55.09
Gas phase thermo for [CH]OO[CH]OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCJO) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.75C) from Pt111
 SX(410) SX(410) COC([Pt])OOC=[Pt] 89.07
411.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
31.87 3.94 7.21 10.22 13.31 15.26
Gas phase thermo for CH2(T) from Thermo library: primaryThermoLibrary.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111
 CH2X2(411) CH2X2(411) C=[Pt].[Pt] 14.03
412.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.30 18.57 11.77 15.08 18.59 20.43
Gas phase thermo for HCOH(T) from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR)
Binding energy corrected by LSR (0.50C) from Pt111
 SX(412) SX(412) OC=[Pt].[Pt] 30.03
413.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.57 21.41 12.12 12.25 20.56 21.78
Gas phase thermo for [O][CH][O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(OCOJ) + radical(OCOJ) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected
by LSR (0.25C+1.00O) from Pt111
 SX(413) SX(413) [Pt]OC([Pt])O[Pt] 45.02
414.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.38 20.95 10.02 13.31 15.96 17.75
Gas phase thermo for [CH]O[O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(ROOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(414) SX(414) [Pt]OOC=[Pt] 45.02
415.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.85 20.73 12.04 16.85 20.91 22.82
Gas phase thermo for [CH]OO from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(415) SX(415) OOC=[Pt].[Pt] 46.03
416.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
55.96 17.39 13.45 17.23 20.56 22.10
Gas phase thermo for HCCO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) Binding energy corrected by LSR (0.75C) from Pt111
 SX(416) SX(416) O=C([Pt])C=[Pt] 41.03
417.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.67 29.07 16.57 22.82 27.76 29.26
Gas phase thermo for [O][CH][C]=O from Thermo library: DFT_QCI_thermo +
radical(C=OCOJ) + radical(OCJC=O) + radical(CsCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(417) SX(417) O=C([Pt])C([Pt])O[Pt] 57.03
418.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
51.01 30.43 17.22 21.77 25.34 26.03
Gas phase thermo for [CH]O[C]=O from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet) + radical((O)CJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(418) SX(418) O=C([Pt])OC=[Pt] 57.03
419.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.33 33.30 14.96 19.25 24.22 26.32
Gas phase thermo for OCHCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(419) SX(419) O=C=CO[Pt].[Pt] 57.03
420.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.67 28.62 11.65 17.64 26.01 28.84
Gas phase thermo for [CH]C([O])=O from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CCJ2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(420) SX(420) O=C(C=[Pt])O[Pt] 57.03
421.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.70 20.05 11.98 18.14 23.84 26.33
Gas phase thermo for ketene(T) from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding
energy corrected by LSR (0.50C) from Pt111
 SX(421) SX(421) O=CC=[Pt].[Pt] 42.04
422.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.28 23.07 16.49 23.14 30.05 32.32
Gas phase thermo for glyoxal from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(422) SX(422) O=CC([Pt])O[Pt] 58.04
423.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
153.44 30.43 17.79 23.87 28.16 29.47
Gas phase thermo for [CH]OO[CH] from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by
LSR (1.00C) from Pt111
 SX(423) SX(423) [Pt]=COOC=[Pt] 58.04
424.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.89 29.71 16.72 22.67 29.85 31.78
Gas phase thermo for [CH]OC=O from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(424) SX(424) O=COC=[Pt].[Pt] 58.04
425.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-138.39 31.31 17.68 24.65 32.42 34.98
Gas phase thermo for O=COC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(425) SX(425) O=COC([Pt])O[Pt] 74.04
426.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.95 33.25 18.40 28.59 37.20 39.49
Gas phase thermo for [CH]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(426) SX(426) O=COOC=[Pt].[Pt] 74.04
427.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.85 27.72 13.60 21.04 29.28 32.65
Gas phase thermo for [CH]C(=O)O from Thermo library: DFT_QCI_thermo +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(427) SX(427) O=C(O)C=[Pt].[Pt] 58.04
428.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-98.79 31.46 20.20 27.63 35.96 38.33
Gas phase thermo for O=CC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(428) SX(428) O=C(O)C([Pt])O[Pt] 74.04
429.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
105.91 35.53 23.46 32.94 36.04 36.46
Gas phase thermo for [CH]OO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CH2_triplet) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding
energy corrected by LSR (1.00C) from Pt111
 SX(429) SX(429) OC(=[Pt])OOC=[Pt] 74.04
430.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.72 35.20 20.90 28.77 35.46 37.07
Gas phase thermo for [CH]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(430) SX(430) O=C(O)OC=[Pt].[Pt] 74.04
431.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.58 37.83 16.57 23.19 31.64 35.19
Gas phase thermo for [CH]C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CCOJ) + radical(CCJ2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(431) SX(431) OC(C=[Pt])O[Pt] 59.04
432.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
44.68 35.97 22.15 27.57 32.16 34.22
Gas phase thermo for [CH]O[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCJO) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(432) SX(432) OC([Pt])OC=[Pt] 59.04
433.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.17 27.16 11.74 17.74 26.63 30.68
Gas phase thermo for [CH]C[O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CCJ2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(433) SX(433) [Pt]OCC=[Pt] 43.04
434.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.59 27.52 16.91 21.98 27.22 29.48
Gas phase thermo for [CH]O[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOCH3) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(434) SX(434) [Pt]COC=[Pt] 43.04
435.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.95 21.51 15.02 21.68 30.60 35.00
Gas phase thermo for CH3CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(435) SX(435) CC([Pt])O[Pt] 44.05
436.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.78 25.94 17.06 22.81 30.41 33.82
Gas phase thermo for [CH]OC from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(436) SX(436) COC=[Pt].[Pt] 44.05
437.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.40 29.98 18.03 26.01 34.91 38.92
Gas phase thermo for [CH]OOC from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(437) SX(437) COOC=[Pt].[Pt] 60.05
438.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.40 27.27 19.68 29.29 37.96 41.41
Gas phase thermo for HOCH2CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(438) SX(438) OCC([Pt])O[Pt] 60.05
439.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.73 32.36 22.00 30.84 36.54 39.50
Gas phase thermo for [CH]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(439) SX(439) OCOC=[Pt].[Pt] 60.05
440.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-156.72 28.88 21.12 32.88 42.47 46.82
Gas phase thermo for O=COCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(440) SX(440) OCOC([Pt])O[Pt] 76.05
441.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.13 37.26 23.71 35.07 42.78 45.91
Gas phase thermo for [CH]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(441) SX(441) OCOOC=[Pt].[Pt] 76.05
442.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.67 28.62 11.65 17.64 26.01 28.84
Gas phase thermo for [CH]C([O])=O from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CCJ2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(442) SX(442) O=C(C=[Pt])O[Pt].[Pt] 57.03
443.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
51.01 30.43 17.22 21.77 25.34 26.03
Gas phase thermo for [CH]O[C]=O from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet) + radical((O)CJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(443) SX(443) O=C([Pt])OC=[Pt].[Pt] 57.03
444.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.38 20.95 10.02 13.31 15.96 17.75
Gas phase thermo for [CH]O[O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(ROOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(444) SX(444) [Pt].[Pt]OOC=[Pt] 45.02
445.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.98 30.61 21.39 29.17 33.07 34.67
Gas phase thermo for [O]C=C([O])[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-
CdsCsCs) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=COJ) + radical(C=COJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) Binding energy corrected by LSR (0.25C+1.00O) from
Pt111
 SX(445) SX(445) O=C(O[Pt])C([Pt])O[Pt] 73.03
446.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.94 31.65 19.09 24.23 31.70 33.99
Gas phase thermo for [O][CH]O[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCOJ) + radical(OCJO) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(446) SX(446) O=C([Pt])OC([Pt])O[Pt] 73.03
447.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
207.57 32.50 22.94 29.87 33.80 33.21
Gas phase thermo for [CH]OO[C][O] from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(CH2_triplet) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (1.00C+0.50O) from
Pt111
 SX(447) SX(447) [Pt]OC(=[Pt])OOC=[Pt] 73.03
448.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.08 32.22 18.96 27.78 33.97 35.44
Gas phase thermo for [CH]OO[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(448) SX(448) O=C([Pt])OOC=[Pt].[Pt] 73.03
449.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.23 35.25 18.84 24.93 30.51 31.93
Gas phase thermo for [CH]OC([O])=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(OC=OOJ) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(449) SX(449) O=C(O[Pt])OC=[Pt].[Pt] 73.03
450.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
235.08 26.67 14.28 17.60 21.12 21.83
Gas phase thermo for [CH][C][O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CH2_triplet) + radical(CCJ2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
Binding energy corrected by LSR (1.00C+0.50O) from Pt111
 SX(450) SX(450) [Pt]OC(=[Pt])C=[Pt] 41.03
451.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
244.37 31.59 15.92 17.72 20.53 21.40
Gas phase thermo for [CH2][CH][O] from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) +
radical(CCsJOH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2O-*) Binding energy corrected by LSR
(1.00C+0.50O) from Pt111
 SX(451) SX(451) [Pt]OC([Pt])C#[Pt] 41.03
452.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
205.67 -39.06 14.11 15.67 13.74 10.64
Gas phase thermo for [C-]=[O+][CH] from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) +
radical(CH2_triplet) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR
(1.25C) from Pt111
 SX(452) SX(452) [Pt].[Pt]=COC#[Pt] 41.03
453.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
169.61 37.45 19.11 21.56 25.72 26.74
Gas phase thermo for [O][C][CH][O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ) + radical(CCsJOH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) Binding energy corrected by LSR (0.75C+1.00O) from
Pt111
 SX(453) SX(453) [Pt]OC(=[Pt])C([Pt])O[Pt] 57.03
454.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
194.80 24.65 18.53 24.03 26.68 26.44
Gas phase thermo for [CH]O[C][O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CH2_triplet) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (1.00C+0.50O) from Pt111
 SX(454) SX(454) [Pt]OC(=[Pt])OC=[Pt] 57.03
455.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
83.94 19.57 14.89 20.66 26.64 28.29
Gas phase thermo for [C]OC=O from Thermo library: DFT_QCI_thermo + radical(CJ3).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (1.00C+0.50O) from
Pt111
 SX(455) SX(455) [Pt]OC([Pt])OC#[Pt] 57.03
456.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
117.49 40.17 15.51 18.76 22.65 23.55
Gas phase thermo for [C-]=[O+]O[CH] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) +
group(CsJ2_singlet-CsH) + radical(CH2_triplet) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding
energy corrected by LSR (1.25C) from Pt111
 SX(456) SX(456) [Pt].[Pt]=COOC#[Pt] 57.03
457.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.02 26.26 13.70 21.14 29.92 34.48
Gas phase thermo for [CH]CO from Thermo library: DFT_QCI_thermo +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(457) SX(457) OCC=[Pt].[Pt] 44.05
458.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
156.23 29.32 15.13 19.06 24.56 26.82
Gas phase thermo for [CH][CH][O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CCsJOH) + radical(CCJ2_triplet). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(458) SX(458) [Pt]OC([Pt])C=[Pt] 42.04
459.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
166.83 25.01 16.82 20.66 23.69 24.36
Gas phase thermo for [CH]O[CH] from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by
LSR (1.00C) from Pt111
 SX(459) SX(459) [Pt].[Pt]=COC=[Pt] 42.04
460.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
90.76 38.72 20.00 22.98 29.22 31.72
Gas phase thermo for [O][CH][CH][O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ) + radical(CCsJOH) + radical(CCsJOH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
Binding energy corrected by LSR (0.50C+1.00O) from Pt111
 SX(460) SX(460) [Pt]OC([Pt])C([Pt])O[Pt] 58.04
461.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
118.17 29.99 18.90 22.92 28.98 30.65
Gas phase thermo for [CH]O[CH][O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(OCJO) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(461) SX(461) [Pt]OC([Pt])OC=[Pt] 58.04
462.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.82 36.45 13.22 20.21 29.34 31.77
Gas phase thermo for [O]C=C[O] from Thermo library: DFT_QCI_thermo +
radical(C=COJ) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(1.00O) from Pt111
 SX(462) SX(462) [Pt].[Pt]OC=CO[Pt] 58.04
463.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
153.44 30.43 17.79 23.87 28.16 29.47
Gas phase thermo for [CH]OO[CH] from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by
LSR (1.00C) from Pt111
 SX(463) SX(463) [Pt].[Pt]=COOC=[Pt] 58.04
464.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.00 25.59 9.79 13.51 18.06 20.24
Gas phase thermo for HCOH(T) from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.50C) from Pt111
 SX(464) SX(464) OC([Pt])[Pt] 30.03
465.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.73 13.91 7.95 10.27 13.62 15.44
Gas phase thermo for CH2(T) from Thermo library: primaryThermoLibrary.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.50C) from Pt111
 CH2X2(465) CH2X2(465) [Pt]C[Pt] 14.03
466.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.54 37.73 19.22 23.78 35.06 40.01
Gas phase thermo for [O]CC[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR (1.00O) from
Pt111
 SX(466) SX(466) [Pt]OCCO[Pt] 60.05
467.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.70 32.33 18.69 26.75 36.86 40.93
Gas phase thermo for [CH2]OC[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(467) SX(467) [Pt]COCO[Pt] 60.05
468.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.50 37.87 18.43 26.53 36.66 41.33
Gas phase thermo for [CH2]OO[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOOC) + radical(CsJOOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(468) SX(468) [Pt]COOC[Pt] 60.05
469.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.83 49.37 23.00 28.45 39.69 44.17
Gas phase thermo for [O]CC([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsHH) + radical(CCOJ) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR
(1.00O) from Pt111
 SX(469) SX(469) OC(CO[Pt])O[Pt] 76.05
470.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.28 47.32 21.05 26.35 39.13 43.16
Gas phase thermo for [CH2]OC([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(CsJOCH3). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(470) SX(470) OC(O[Pt])OC[Pt] 76.05
471.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.48 48.75 22.86 31.94 41.56 45.52
Gas phase thermo for [O]CO[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCOJ) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(471) SX(471) OC([Pt])OCO[Pt] 76.05
472.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.76 49.57 24.55 33.13 42.87 46.63
Gas phase thermo for [CH2]OO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO) + radical(CsJOOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(472) SX(472) OC([Pt])OOC[Pt] 76.05
473.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.16 56.84 27.02 36.31 52.06 58.46
Gas phase thermo for COC([O])C[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (1.00O) from Pt111
 SX(473) SX(473) COC(CO[Pt])O[Pt] 90.08
474.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.62 54.79 25.96 33.83 51.63 57.69
Gas phase thermo for [CH2]OC([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(CsJOCH3). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(474) SX(474) COC(O[Pt])OC[Pt] 90.08
475.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.82 56.23 27.80 39.38 54.20 59.99
Gas phase thermo for CO[CH]OC[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(475) SX(475) COC([Pt])OCO[Pt] 90.08
476.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.91 57.05 29.42 40.67 55.38 61.14
Gas phase thermo for [CH2]OO[CH]OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCJO) + radical(CsJOOC). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.50C) from Pt111
 SX(476) SX(476) COC([Pt])OOC[Pt] 90.08
477.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.41 13.75 8.93 12.17 17.15 19.95
Gas phase thermo for CH3 from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 CH3X(477) CH3X(477) C[Pt].[Pt] 15.03
478.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.26 13.86 12.07 15.86 22.36 25.43
Gas phase thermo for CH3O from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3) Binding energy corrected by LSR (0.50O) from Pt111
 CH3OX(478) CH3OX(478) CO[Pt].[Pt] 31.03
479.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.55 17.08 12.33 16.41 22.10 24.79
Gas phase thermo for CH2OH from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C) from Pt111
 SX(479) SX(479) OC[Pt].[Pt] 31.03
480.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.62 29.54 12.97 18.28 25.32 28.79
Gas phase thermo for [CH2]OO from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CsJOOH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(480) SX(480) OOC[Pt].[Pt] 47.03
481.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.50 16.17 13.96 18.85 24.02 26.65
Gas phase thermo for ketene from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
Binding energy corrected by LSR (0.50C) from Pt111
 SX(481) SX(481) O=C([Pt])C[Pt] 42.04
482.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.14 40.05 13.39 19.39 29.37 32.78
Gas phase thermo for [CH2]C([O])=O from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CJCO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O)
from Pt111
 SX(482) SX(482) O=C(C[Pt])O[Pt] 58.04
483.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.31 29.12 12.34 18.77 27.17 31.12
Gas phase thermo for vinoxy from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(483) SX(483) O=CC[Pt].[Pt] 43.04
484.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.38 29.48 17.88 24.40 32.66 36.17
Gas phase thermo for OCH2CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(484) SX(484) O=CCO[Pt].[Pt] 59.04
485.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.97 29.02 17.97 24.99 34.04 37.09
Gas phase thermo for CH2OCHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(485) SX(485) O=COC[Pt].[Pt] 59.04
486.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-115.98 41.10 18.50 27.53 38.50 42.22
Gas phase thermo for [O]COC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(486) SX(486) O=COCO[Pt].[Pt] 75.04
487.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.99 41.95 19.10 29.94 41.61 45.51
Gas phase thermo for [CH2]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(487) SX(487) O=COOC[Pt].[Pt] 75.04
488.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.53 35.07 16.12 23.92 33.86 37.52
Gas phase thermo for CH2COOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(488) SX(488) O=C(O)C[Pt].[Pt] 59.04
489.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.71 33.45 21.73 33.04 38.87 41.17
Gas phase thermo for [O]CO[C]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by
LSR (0.50C+0.50O) from Pt111
 SX(489) SX(489) OC(=[Pt])OCO[Pt] 75.04
490.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.01 34.26 23.42 34.25 40.13 42.30
Gas phase thermo for [CH2]OO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CsJOOC) + radical(CH2_triplet). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy
corrected by LSR (0.75C) from Pt111
 SX(490) SX(490) OC(=[Pt])OOC[Pt] 75.04
491.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.80 37.86 20.94 27.90 37.48 41.57
Gas phase thermo for [O]CC(=O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(491) SX(491) O=C(O)CO[Pt].[Pt] 75.04
492.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.53 34.02 21.37 30.56 39.31 42.04
Gas phase thermo for [CH2]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(CsJOC(O)). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C)
from Pt111
 SX(492) SX(492) O=C(O)OC[Pt].[Pt] 75.04
493.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.05 47.88 18.34 24.93 35.03 39.11
Gas phase thermo for [CH2]C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CCOJ) + radical(CJCO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O)
from Pt111
 SX(493) SX(493) OC(C[Pt])O[Pt] 60.05
494.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.83 35.75 21.53 28.11 35.54 39.23
Gas phase thermo for [CH2]O[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCJO) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(494) SX(494) OC([Pt])OC[Pt] 60.05
495.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.70 37.21 13.49 19.48 29.97 34.62
Gas phase thermo for [CH2]C[O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CJCO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O)
from Pt111
 SX(495) SX(495) [Pt]CCO[Pt] 44.05
496.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.07 25.93 16.29 22.54 30.59 34.50
Gas phase thermo for [CH2]O[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOCH3) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(496) SX(496) [Pt]COC[Pt] 44.05
497.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.93 26.21 16.33 23.15 33.86 38.88
Gas phase thermo for CH3OCH2 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(497) SX(497) COC[Pt].[Pt] 45.06
498.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.18 26.23 17.94 24.28 34.58 39.51
Gas phase thermo for CH3CH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(498) SX(498) CCO[Pt].[Pt] 45.06
499.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.59 40.27 18.51 26.77 38.23 43.60
Gas phase thermo for CH3OCH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(499) SX(499) COCO[Pt].[Pt] 61.06
500.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.64 38.68 18.72 27.36 39.32 44.94
Gas phase thermo for [CH2]OOC from Thermo library: DFT_QCI_thermo +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(500) SX(500) COOC[Pt].[Pt] 61.06
501.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.40 33.30 23.57 30.67 39.44 43.95
Gas phase thermo for HOCH2OCH2 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(501) SX(501) OCOC[Pt].[Pt] 61.06
502.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.38 30.84 23.20 31.69 40.04 44.83
Gas phase thermo for HOCH2CH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(502) SX(502) OCCO[Pt].[Pt] 61.06
503.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.12 43.99 24.24 36.04 45.47 49.92
Gas phase thermo for [O]COCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(503) SX(503) OCOCO[Pt].[Pt] 77.06
504.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.17 45.96 24.40 36.42 47.18 51.93
Gas phase thermo for [CH2]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CsJOOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(504) SX(504) OCOOC[Pt].[Pt] 77.06
505.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.14 40.05 13.39 19.39 29.37 32.78
Gas phase thermo for [CH2]C([O])=O from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CJCO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O)
from Pt111
 SX(505) SX(505) O=C(C[Pt])O[Pt].[Pt] 58.04
506.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.62 29.25 17.72 23.68 29.01 30.92
Gas phase thermo for [CH2]O[C]=O from Thermo library: DFT_QCI_thermo +
radical(CsJOC(O)H) + radical((O)CJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(506) SX(506) O=C([Pt])OC[Pt].[Pt] 58.04
507.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.76 33.60 16.61 23.49 29.87 32.16
Gas phase thermo for [O]C[C]=O from Thermo library: DFT_QCI_thermo +
radical(C=OCOJ) + radical(CsCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*RO) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(507) SX(507) O=C([Pt])CO[Pt].[Pt] 58.04
508.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.31 29.83 11.85 15.14 23.74 26.33
Gas phase thermo for [O]C[O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(OCOJ) + radical(OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (1.00O) from
Pt111
 SX(508) SX(508) [Pt].[Pt]OCO[Pt] 46.03
509.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.91 29.76 10.95 14.74 20.37 23.71
Gas phase thermo for [CH2]O[O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(ROOJ) + radical(CsJOOH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(509) SX(509) [Pt].[Pt]COO[Pt] 46.03
510.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
64.94 30.42 21.21 29.97 36.60 37.93
Gas phase thermo for [O][C]OC[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCOJ) + radical(OCOJ) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.50C+1.00O) from Pt111
 SX(510) SX(510) [Pt]OCOC(=[Pt])O[Pt] 74.04
511.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
131.67 31.23 22.90 31.17 37.88 39.06
Gas phase thermo for [CH2]OO[C][O] from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(CsJOOC) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(511) SX(511) [Pt]COOC(=[Pt])O[Pt] 74.04
512.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.72 41.23 17.52 25.91 35.71 39.05
Gas phase thermo for [O]CO[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCOJ) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(512) SX(512) O=C([Pt])OCO[Pt].[Pt] 74.04
513.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.96 40.92 19.65 29.14 38.38 41.46
Gas phase thermo for [CH2]OO[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CsJOOC) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(513) SX(513) O=C([Pt])OOC[Pt].[Pt] 74.04
514.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.61 37.39 18.75 24.62 34.08 37.78
Gas phase thermo for [O]CC([O])=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(C=OCOJ) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR
(1.00O) from Pt111
 SX(514) SX(514) O=C(CO[Pt])O[Pt].[Pt] 74.04
515.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.04 34.07 19.32 26.72 34.36 36.90
Gas phase thermo for [CH2]OC([O])=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(OC=OOJ) + radical(CsJOC(O)). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected
by LSR (0.25C+0.50O) from Pt111
 SX(515) SX(515) O=C(O[Pt])OC[Pt].[Pt] 74.04
516.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
166.75 26.75 15.29 19.31 24.11 25.60
Gas phase thermo for [CH2][C][O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CJCO) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(516) SX(516) [Pt]CC(=[Pt])O[Pt] 42.04
517.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
132.53 -34.72 13.59 15.90 16.81 15.42
Gas phase thermo for [C-]=[O+][CH2] from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (1.00C) from Pt111
 SX(517) SX(517) [Pt].[Pt]COC#[Pt] 42.04
518.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.38 32.15 11.42 15.14 21.67 24.34
Gas phase thermo for [CH2]C[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(518) SX(518) [Pt].[Pt]OCC#[Pt] 42.04
519.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
103.66 32.07 17.87 21.84 28.57 30.93
Gas phase thermo for [O][C]C[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.50C+1.00O) from Pt111
 SX(519) SX(519) [Pt]OCC(=[Pt])O[Pt] 58.04
520.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
117.56 25.78 18.63 25.33 30.26 31.55
Gas phase thermo for [CH2]O[C][O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CsJOCH3) + radical(CH2_triplet). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(520) SX(520) [Pt]COC(=[Pt])O[Pt] 58.04
521.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
79.54 -8.84 17.86 21.30 24.16 24.10
Gas phase thermo for [C-]=[O+]C[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH)
+ radical(CsOJ) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR
(0.75C+0.50O) from Pt111
 SX(521) SX(521) [Pt].[Pt]OCOC#[Pt] 58.04
522.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.03 40.81 16.89 21.31 26.95 28.81
Gas phase thermo for [C-]=[O+]O[CH2] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) +
group(CsJ2_singlet-CsH) + radical(CsJO) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*R) Binding energy
corrected by LSR (1.00C) from Pt111
 SX(522) SX(522) [Pt].[Pt]COOC#[Pt] 58.04
523.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.68 36.69 16.38 23.29 33.45 38.52
Gas phase thermo for CH2CH2OH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(523) SX(523) OCC[Pt].[Pt] 45.06
524.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
87.90 29.40 16.14 20.76 27.56 30.59
Gas phase thermo for [CH2][CH][O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CCsJOH) + radical(CJCO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(524) SX(524) [Pt]CC([Pt])O[Pt] 43.04
525.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.59 27.52 16.91 21.98 27.22 29.48
Gas phase thermo for [CH]O[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOCH3) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(525) SX(525) [Pt].[Pt]COC=[Pt] 43.04
526.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.17 27.16 11.74 17.74 26.63 30.68
Gas phase thermo for [CH]C[O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CCJ2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(526) SX(526) [Pt].[Pt]OCC=[Pt] 43.04
527.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
63.50 39.16 19.79 24.16 32.53 36.15
Gas phase thermo for [O][CH]C[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ) + radical(CCsJOH). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2O-*) Binding energy corrected
by LSR (0.25C+1.00O) from Pt111
 SX(527) SX(527) [Pt]OCC([Pt])O[Pt] 59.04
528.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
40.93 31.12 19.00 24.24 32.55 35.77
Gas phase thermo for [CH2]O[CH][O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(OCJO) + radical(CsJOCH3). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(528) SX(528) [Pt]COC([Pt])O[Pt] 59.04
529.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.81 32.55 19.30 26.20 33.49 35.92
Gas phase thermo for [CH]OC[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(529) SX(529) [Pt].[Pt]OCOC=[Pt] 59.04
530.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.54 29.16 17.74 25.18 32.25 35.31
Gas phase thermo for [CH]OO[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOOC) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(530) SX(530) [Pt].[Pt]COOC=[Pt] 59.04
531.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.70 37.21 13.49 19.48 29.97 34.62
Gas phase thermo for [CH2]C[O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CJCO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O)
from Pt111
 SX(531) SX(531) [Pt].[Pt]CCO[Pt] 44.05
532.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.07 25.93 16.29 22.54 30.59 34.50
Gas phase thermo for [CH2]O[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOCH3) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(532) SX(532) [Pt].[Pt]COC[Pt] 44.05
533.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.70 32.33 18.69 26.75 36.86 40.93
Gas phase thermo for [CH2]OC[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(533) SX(533) [Pt].[Pt]COCO[Pt] 60.05
534.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.50 37.87 18.43 26.53 36.66 41.33
Gas phase thermo for [CH2]OO[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOOC) + radical(CsJOOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(534) SX(534) [Pt].[Pt]COOC[Pt] 60.05
535.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.54 37.73 19.22 23.78 35.06 40.01
Gas phase thermo for [O]CC[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR (1.00O) from
Pt111
 SX(535) SX(535) [Pt].[Pt]OCCO[Pt] 60.05
536.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.18 51.93 24.48 34.32 50.35 57.45
Gas phase thermo for COC(C)[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cs-OsHHH) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(536) SX(536) COC(C)O[Pt] 75.09
537.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.00 48.63 25.36 35.59 51.03 57.97
Gas phase thermo for CO[CH]OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(537) SX(537) COC([Pt])OC 75.09
538.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
71.63 -39.51 14.38 17.77 20.55 20.07
Gas phase thermo for [C-]=[O+]C from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
 SX(538) SX(538) COC#[Pt] 43.04
539.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.59 62.99 12.95 17.90 26.57 30.83
Thermo library: DFT_QCI_thermo
 C2H4O(539) C2H4O(539) CC=O 44.05
540.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.26 68.23 15.56 22.40 32.90 37.41
Thermo library: DFT_QCI_thermo
 S(540) S(540) CC(=O)O 60.05
541.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.89 27.23 19.30 29.22 35.70 39.13
Gas phase thermo for CO[C]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(541) SX(541) COC(O)=[Pt] 60.05
542.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.03 39.40 14.08 20.56 31.82 37.36
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
 C2H6X(542) C2H6X(542) CC.[Pt] 30.07
543.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.92 63.86 15.73 22.01 33.57 39.31
Thermo library: DFT_QCI_thermo
 DME(543) DME(543) COC 46.07
544.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.40 26.85 13.46 18.70 26.21 29.89
Gas phase thermo for acetyl from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(544) SX(544) CC(=O)[Pt].[Pt] 43.04
545.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.30 46.42 13.72 16.78 21.84 24.44
Gas phase thermo for [CH2]C from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*CR3) Binding energy corrected by LSR (0.75C) from Pt111
 SX(545) SX(545) CC#[Pt].[Pt] 27.05
546.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.42 66.77 15.65 22.50 33.51 39.25
Thermo library: DFT_QCI_thermo
 C2H6O(546) C2H6O(546) CCO 46.07
547.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.39 15.00 11.94 17.25 25.05 29.18
Gas phase thermo for CHCH3(T) from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RCR3)
Binding energy corrected by LSR (0.50C) from Pt111
 SX(547) SX(547) CC=[Pt].[Pt] 28.05
548.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.21 17.13 12.95 19.06 28.92 33.91
Gas phase thermo for C2H5 from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2CR3) Binding energy corrected by LSR (0.25C) from Pt111
 C2H5X(548) C2H5X(548) CC[Pt].[Pt] 29.06
549.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.15 54.85 12.72 18.32 28.91 34.52
Thermo library: thermo_DFT_CCSDTF12_BAC
 C2H6(549) C2H6(549) CC 30.07

Reactions (1499)

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Reactant 1:   Reactant 2:   Product 1:   Product 2:

 

Reaction List:

IndexReactionFamily
1. O2(25) + H(24) ⇔ O(26) + OH(27) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.7+5.8+6.3
Arrhenius(A=(1.04e+14,'cm^3/(mol*s)'), n=0, Ea=(15286,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 16.33
S298 (cal/mol*K) = 6.01
G298 (kcal/mol) = 14.54
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O2(25), OH(27); H(24), O(26); O2(25)+H(24)=O(26)+OH(27) 1.040000e+14 0.000 15.286
2. O(26) + H2(2) ⇔ H(24) + OH(27) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.1+6.2+6.9
MultiArrhenius(arrhenius=[Arrhenius(A=(3.818e+12,'cm^3/(mol*s)'), n=0, Ea=(7948,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.792e+14,'cm^3/(mol*s)'), n=0, Ea=(19170,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = 1.40
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 0.91
! Library reaction: BurkeH2O2inArHe O(26)+H2(2)=H(24)+OH(27) 3.818000e+12 0.000 7.948 DUPLICATE ! Library reaction: BurkeH2O2inArHe O(26)+H2(2)=H(24)+OH(27) 8.792000e+14 0.000 19.170 DUPLICATE
3. OH(27) + H2(2) ⇔ H(24) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.1+6.6+6.9
Arrhenius(A=(2.16e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3430,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = -13.76
! Library reaction: BurkeH2O2inArHe ! Flux pairs: OH(27), H2O(5); H2(2), H(24); OH(27)+H2(2)=H(24)+H2O(5) 2.160000e+08 1.510 3.430
4. OH(27) + OH(27) ⇔ O(26) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(33400,'cm^3/(mol*s)'), n=2.42, Ea=(-1930,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.96
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -14.66
! Library reaction: BurkeH2O2inArHe ! Flux pairs: OH(27), H2O(5); OH(27), O(26); OH(27)+OH(27)=O(26)+H2O(5) 3.340000e+04 2.420 -1.930
5. H2(2) ⇔ H(24) + H(24) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -34.4-12.3-5.1-1.6
log10(k(10 bar)/[mole,m,s]) -33.4-11.3-4.1-0.6
ThirdBody(arrheniusLow=Arrhenius(A=(4.577e+19,'cm^3/(mol*s)'), n=-1.4, Ea=(104380,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 12, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[Ar]"): 0, Molecule(smiles="[He]"): 0})
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2(2), H(24); H2(2), H(24); H2(2)+M=H(24)+H(24)+M 4.577e+19 -1.400 104.380 Ar(28)/0.00/ He(29)/0.00/
6. Ar(28) + H2(2) ⇔ Ar(28) + H(24) + H(24) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-13.3-5.9-2.3
Arrhenius(A=(5.84e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2(2), H(24); Ar(28), Ar(28); Ar(28), H(24); Ar(28)+H2(2)=Ar(28)+H(24)+H(24) 5.840000e+18 -1.100 104.380
7. He(29) + H2(2) ⇔ He(29) + H(24) + H(24) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-13.3-5.9-2.3
Arrhenius(A=(5.84e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2(2), H(24); He(29), He(29); He(29), H(24); He(29)+H2(2)=He(29)+H(24)+H(24) 5.840000e+18 -1.100 104.380
8. O(26) + O(26) ⇔ O2(25) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.8+3.4+3.1+2.9
log10(k(10 bar)/[mole,m,s]) +4.8+4.4+4.1+3.9
ThirdBody(arrheniusLow=Arrhenius(A=(6.165e+15,'cm^6/(mol^2*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 12, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[Ar]"): 0, Molecule(smiles="[He]"): 0})
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(26), O2(25); O(26), O2(25); O(26)+O(26)+M=O2(25)+M 6.165e+15 -0.500 0.000 Ar(28)/0.00/ He(29)/0.00/
9. Ar(28) + O(26) + O(26) ⇔ Ar(28) + O2(25) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+1.7+1.5+1.5
Arrhenius(A=(1.886e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1788,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(26), O2(25); Ar(28), Ar(28); O(26), Ar(28); Ar(28)+O(26)+O(26)=Ar(28)+O2(25) 1.886000e+13 0.000 -1.788
10. He(29) + O(26) + O(26) ⇔ He(29) + O2(25) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+1.7+1.5+1.5
Arrhenius(A=(1.886e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1788,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(26), O2(25); He(29), He(29); O(26), He(29); He(29)+O(26)+O(26)=He(29)+O2(25) 1.886000e+13 0.000 -1.788
11. O(26) + H(24) ⇔ OH(27) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.4+4.8+4.4+4.2
log10(k(10 bar)/[mole,m,s]) +6.4+5.8+5.4+5.2
ThirdBody(arrheniusLow=Arrhenius(A=(4.714e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 12, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[Ar]"): 0.75, Molecule(smiles="[He]"): 0.75})
H298 (kcal/mol) = -102.81
S298 (cal/mol*K) = -21.95
G298 (kcal/mol) = -96.27
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(26), OH(27); H(24), OH(27); O(26)+H(24)+M=OH(27)+M 4.714e+18 -1.000 0.000 Ar(28)/0.75/ He(29)/0.75/
12. H2O(5) ⇔ H(24) + OH(27) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -38.6-13.5-5.5-1.6
log10(k(10 bar)/[mole,m,s]) -37.6-12.5-4.5-0.6
ThirdBody(arrheniusLow=Arrhenius(A=(6.064e+27,'cm^3/(mol*s)'), n=-3.322, Ea=(120790,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 3, Molecule(smiles="O"): 0, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[O][O]"): 1.5, Molecule(smiles="[He]"): 1.1, Molecule(smiles="N#N"): 2})
H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O(5), H(24); H2O(5), OH(27); H2O(5)+M=H(24)+OH(27)+M 6.064e+27 -3.322 120.790 O2(25)/1.50/ He(29)/1.10/
13. H2O(5) + H2O(5) ⇔ H(24) + OH(27) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.1-13.6-5.3-1.2
Arrhenius(A=(1.006e+26,'cm^3/(mol*s)'), n=-2.44, Ea=(120180,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O(5), H2O(5); H2O(5), H(24); H2O(5), OH(27); H2O(5)+H2O(5)=H(24)+OH(27)+H2O(5) 1.006000e+26 -2.440 120.180
14. O2(25) + H(24) ⇔ HO2(30) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.0+4.4+4.0+3.7
log10(k(10 bar)/[mole,m,s]) +6.0+5.4+5.0+4.7
Troe(arrheniusHigh=Arrhenius(A=(4.65084e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.042e+19,'cm^6/(mol^2*s)'), n=-1.5, Ea=(492.2,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={Molecule(smiles="[H][H]"): 3, Molecule(smiles="[O][O]"): 1.1, Molecule(smiles="[C-]#[O+]"): 2.7, Molecule(smiles="O=C=O"): 5.4, Molecule(smiles="O"): 21, Molecule(smiles="[He]"): 1.2, Molecule(smiles="N#N"): 1.5})
H298 (kcal/mol) = -49.25
S298 (cal/mol*K) = -21.76
G298 (kcal/mol) = -42.77
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O2(25), HO2(30); H(24), HO2(30); O2(25)+H(24)(+M)=HO2(30)(+M) 4.651e+12 0.440 0.000 O2(25)/1.10/ He(29)/1.20/ LOW/ 9.042e+19 -1.500 0.492 / TROE/ 5.000e-01 1e-30 1e+30 /
15. H(24) + HO2(30) ⇔ O2(25) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.3+7.5
Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=2.09, Ea=(-1451,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -54.95
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -54.40
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(30), O2(25); H(24), H2(2); H(24)+HO2(30)=O2(25)+H2(2) 2.750000e+06 2.090 -1.451
16. H(24) + HO2(30) ⇔ OH(27) + OH(27) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.8+7.8
Arrhenius(A=(7.079e+13,'cm^3/(mol*s)'), n=0, Ea=(295,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -37.23
S298 (cal/mol*K) = 5.82
G298 (kcal/mol) = -38.96
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(30), OH(27); H(24), OH(27); H(24)+HO2(30)=OH(27)+OH(27) 7.079000e+13 0.000 0.295
17. O(26) + HO2(30) ⇔ O2(25) + OH(27) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.6+7.7+7.8
Arrhenius(A=(2.85e+10,'cm^3/(mol*s)'), n=1, Ea=(-723.93,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.56
S298 (cal/mol*K) = -0.19
G298 (kcal/mol) = -53.50
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(30), O2(25); O(26), OH(27); O(26)+HO2(30)=O2(25)+OH(27) 2.850000e+10 1.000 -0.724
18. OH(27) + HO2(30) ⇔ O2(25) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.6+7.5+7.5
Arrhenius(A=(2.89e+13,'cm^3/(mol*s)'), n=0, Ea=(-497,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -69.51
S298 (cal/mol*K) = -4.53
G298 (kcal/mol) = -68.16
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(30), O2(25); OH(27), H2O(5); OH(27)+HO2(30)=O2(25)+H2O(5) 2.890000e+13 0.000 -0.497
19. HO2(30) + HO2(30) ⇔ O2(25) + H2O2(31) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.9+7.3
MultiArrhenius(arrhenius=[Arrhenius(A=(4.2e+14,'cm^3/(mol*s)'), n=0, Ea=(11982,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1629.3,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -38.28
S298 (cal/mol*K) = -4.41
G298 (kcal/mol) = -36.97
! Library reaction: BurkeH2O2inArHe HO2(30)+HO2(30)=O2(25)+H2O2(31) 4.200000e+14 0.000 11.982 DUPLICATE ! Library reaction: BurkeH2O2inArHe HO2(30)+HO2(30)=O2(25)+H2O2(31) 1.300000e+11 0.000 -1.629 DUPLICATE
20. H2O2(31) ⇔ OH(27) + OH(27) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -8.0+1.8+4.8+6.2
log10(k(10 bar)/[mole,m,s]) -7.3+2.7+5.8+7.2
Troe(arrheniusHigh=Arrhenius(A=(2e+12,'s^-1'), n=0.9, Ea=(48749,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.49e+24,'cm^3/(mol*s)'), n=-2.3, Ea=(48749,'cal/mol'), T0=(1,'K')), alpha=0.43, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={Molecule(smiles="[H][H]"): 3.7, Molecule(smiles="O"): 7.5, Molecule(smiles="[O][O]"): 1.2, Molecule(smiles="N#N"): 1.5, Molecule(smiles="[C-]#[O+]"): 2.8, Molecule(smiles="OO"): 7.7, Molecule(smiles="O=C=O"): 1.6, Molecule(smiles="[He]"): 0.65})
H298 (kcal/mol) = 50.31
S298 (cal/mol*K) = 31.99
G298 (kcal/mol) = 40.77
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(31), OH(27); H2O2(31), OH(27); H2O2(31)(+M)=OH(27)+OH(27)(+M) 2.000e+12 0.900 48.749 O2(25)/1.20/ H2O2(31)/7.70/ He(29)/0.65/ LOW/ 2.490e+24 -2.300 48.749 / TROE/ 4.300e-01 1e-30 1e+30 /
21. H(24) + H2O2(31) ⇔ OH(27) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.5+6.8+6.9
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = 5.69
G298 (kcal/mol) = -70.15
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(31), H2O(5); H(24), OH(27); H(24)+H2O2(31)=OH(27)+H2O(5) 2.410000e+13 0.000 3.970
22. H(24) + H2O2(31) ⇔ HO2(30) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.9+6.5+6.8
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)'), n=0, Ea=(7950,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -16.67
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = -17.44
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(31), HO2(30); H(24), H2(2); H(24)+H2O2(31)=HO2(30)+H2(2) 4.820000e+13 0.000 7.950
23. O(26) + H2O2(31) ⇔ OH(27) + HO2(30) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.1+6.8+7.1
Arrhenius(A=(9.55e+06,'cm^3/(mol*s)'), n=2, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.27
S298 (cal/mol*K) = 4.22
G298 (kcal/mol) = -16.53
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(31), HO2(30); O(26), OH(27); O(26)+H2O2(31)=OH(27)+HO2(30) 9.550000e+06 2.000 3.970
24. OH(27) + H2O2(31) ⇔ HO2(30) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.9+7.1
MultiArrhenius(arrhenius=[Arrhenius(A=(1.74e+12,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.59e+13,'cm^3/(mol*s)'), n=0, Ea=(7270,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -31.23
S298 (cal/mol*K) = -0.12
G298 (kcal/mol) = -31.19
! Library reaction: BurkeH2O2inArHe OH(27)+H2O2(31)=HO2(30)+H2O(5) 1.740000e+12 0.000 0.318 DUPLICATE ! Library reaction: BurkeH2O2inArHe OH(27)+H2O2(31)=HO2(30)+H2O(5) 7.590000e+13 0.000 7.270 DUPLICATE
25. H(24) + HO2(30) ⇔ O(26) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.4+7.6
Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.55, Ea=(-160.1,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.18
S298 (cal/mol*K) = 1.48
G298 (kcal/mol) = -53.62
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(30), H2O(5); H(24), O(26); H(24)+HO2(30)=O(26)+H2O(5) 2.900000e+08 1.550 -0.160
26. H(24) + HO2(30) ⇔ H2O2(31) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.7+7.7+7.7+7.7
log10(k(10 bar)/[mole,m,s]) +8.7+8.7+8.7+8.7
ThirdBody(arrheniusLow=Arrhenius(A=(6e+14,'cm^6/(mol^2*s)'), n=1.25, Ea=(-270,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -87.53
S298 (cal/mol*K) = -26.17
G298 (kcal/mol) = -79.73
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H(24), H2O2(31); HO2(30), H2O2(31); H(24)+HO2(30)+M=H2O2(31)+M 6.000e+14 1.250 -0.270
27. OH(27) + OH(27) ⇔ O2(25) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.4-4.2-0.4+1.5
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0.51, Ea=(50500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -17.73
S298 (cal/mol*K) = -7.66
G298 (kcal/mol) = -15.44
! Library reaction: BurkeH2O2inArHe ! Flux pairs: OH(27), O2(25); OH(27), H2(2); OH(27)+OH(27)=O2(25)+H2(2) 2.000000e+11 0.510 50.500
28. O(26) + H2O(5) ⇔ O2(25) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.4-8.1-2.9-0.3
Arrhenius(A=(1.07e+10,'cm^3/(mol*s)'), n=0.97, Ea=(68700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -1.77
S298 (cal/mol*K) = -3.32
G298 (kcal/mol) = -0.78
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O(5), O2(25); O(26), H2(2); O(26)+H2O(5)=O2(25)+H2(2) 1.070000e+10 0.970 68.700
29. O(26) + H2O2(31) ⇔ O2(25) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.1+5.3+5.5
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -84.79
S298 (cal/mol*K) = -0.31
G298 (kcal/mol) = -84.69
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(31), O2(25); O(26), H2O(5); O(26)+H2O2(31)=O2(25)+H2O(5) 8.430000e+11 0.000 3.970
30. O(26) + OH(27) ⇔ HO2(30) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.4+4.1+3.9+3.8
log10(k(10 bar)/[mole,m,s]) +5.4+5.1+4.9+4.8
ThirdBody(arrheniusLow=Arrhenius(A=(1e+15,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -65.58
S298 (cal/mol*K) = -27.77
G298 (kcal/mol) = -57.31
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(26), HO2(30); OH(27), HO2(30); O(26)+OH(27)+M=HO2(30)+M 1.000e+15 0.000 0.000
32. X(1) + X(1) + O2(25) ⇔ O*(11) + O*(11) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0436, n=-0.206, Ea=(1500,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -85.42
S298 (cal/mol*K) = -42.36
G298 (kcal/mol) = -72.80
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: O2(25), O*(11); X(1), O*(11); X(1), O*(11); X(1)+X(1)+O2(25)=O*(11)+O*(11) 4.360e-02 -0.206 0.359 STICK
34. X(1) + CO*(14) ⇔ O*(11) + CX(32) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+3.2+5.2+6.2
SurfaceArrhenius(A=(1.75e+09,'m^2/(mol*s)'), n=0, Ea=(116200,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 61.18
S298 (cal/mol*K) = -4.28
G298 (kcal/mol) = 62.46
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: CO*(14), CX(32); X(1), O*(11); X(1)+CO*(14)=O*(11)+CX(32) 1.750000e+13 0.000 27.772
35. OH*(12) + CX(32) ⇔ H*(10) + CO*(14) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.6+18.9+20.0+20.6
SurfaceArrhenius(A=(3.88e+21,'m^2/(mol*s)'), n=0.188, Ea=(62500,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -64.60
S298 (cal/mol*K) = -0.14
G298 (kcal/mol) = -64.56
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: CX(32), CO*(14); OH*(12), H*(10); OH*(12)+CX(32)=H*(10)+CO*(14) 3.880000e+25 0.188 14.938
36. CO*(14) + CO*(14) ⇔ CX(32) + CO2*(15) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7-0.9+3.4+5.5
SurfaceArrhenius(A=(1.62e+10,'m^2/(mol*s)'), n=0.5, Ea=(241700,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 54.47
S298 (cal/mol*K) = 11.04
G298 (kcal/mol) = 51.18
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: CO*(14), CO2*(15); CO*(14), CX(32); CO*(14)+CO*(14)=CX(32)+CO2*(15) 1.620000e+14 0.500 57.768
37. O*(11) + CHX(33) ⇔ X(1) + HCO*(16) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+10.9+12.8+13.8
SurfaceArrhenius(A=(4.59e+16,'m^2/(mol*s)'), n=0, Ea=(109900,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -28.65
S298 (cal/mol*K) = 11.08
G298 (kcal/mol) = -31.95
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: CHX(33), HCO*(16); O*(11), X(1); O*(11)+CHX(33)=X(1)+HCO*(16) 4.590000e+20 0.000 26.267
40. H(24) + HCO(34) ⇔ CH2O(6) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+5.7+5.3+5.2
Arrhenius(A=(4.68e+10,'cm^3/(mol*s)'), n=0, Ea=(-18.9535,'kJ/mol'), T0=(1,'K'), Tmin=(1500,'K'), Tmax=(1900,'K'), comment="""Matched reaction 63 H + CHO <=> CH2O in R_Recombination/training This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] family: R_Recombination""")
H298 (kcal/mol) = -88.42
S298 (cal/mol*K) = -27.40
G298 (kcal/mol) = -80.26
! Template reaction: R_Recombination ! Flux pairs: HCO(34), CH2O(6); H(24), CH2O(6); ! Matched reaction 63 H + CHO <=> CH2O in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! family: R_Recombination H(24)+HCO(34)=CH2O(6) 4.680000e+10 0.000 -4.530
43. CH2O2(35) ⇔ HCOOH(7) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+12.2+12.6+12.9
Arrhenius(A=(7.796e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -106.13
S298 (cal/mol*K) = -4.18
G298 (kcal/mol) = -104.89
! Template reaction: Intra_Disproportionation ! Flux pairs: CH2O2(35), HCOOH(7); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Intra_Disproportionation CH2O2(35)=HCOOH(7) 7.796000e+11 0.486 5.464
44. OH(27) + HCO(34) ⇔ HCOOH(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=4.95181e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -109.33
S298 (cal/mol*K) = -36.63
G298 (kcal/mol) = -98.42
! Template reaction: R_Recombination ! Flux pairs: OH(27), HCOOH(7); HCO(34), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] ! Euclidian distance = 0 ! family: R_Recombination OH(27)+HCO(34)=HCOOH(7) 7.700000e+13 0.000 0.000
45. H(24) + CHO2(36) ⇔ HCOOH(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.7+7.7+7.8
Arrhenius(A=(5.6103e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -112.19
S298 (cal/mol*K) = -29.03
G298 (kcal/mol) = -103.54
! Template reaction: R_Recombination ! Flux pairs: H(24), HCOOH(7); CHO2(36), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination H(24)+CHO2(36)=HCOOH(7) 5.610300e+12 0.315 0.000
46. H(24) + HOCO(37) ⇔ HCOOH(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -98.75
S298 (cal/mol*K) = -28.13
G298 (kcal/mol) = -90.37
! Template reaction: R_Recombination ! Flux pairs: HOCO(37), HCOOH(7); H(24), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(24)+HOCO(37)=HCOOH(7) 9.102870e+19 -2.744 0.000
47. H2O(5) + CH2(S)(38) ⇔ CH3OH(8) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.8
Arrhenius(A=(143764,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -92.97
S298 (cal/mol*K) = -32.88
G298 (kcal/mol) = -83.18
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(38), CH3OH(8); H2O(5), CH3OH(8); ! Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_carbene H2O(5)+CH2(S)(38)=CH3OH(8) 1.437638e+11 0.444 -1.216
48. OH(27) + CH3(39) ⇔ CH3OH(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 73 CH3 + OH <=> CH4O in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C] family: R_Recombination""")
H298 (kcal/mol) = -92.24
S298 (cal/mol*K) = -33.04
G298 (kcal/mol) = -82.40
! Template reaction: R_Recombination ! Flux pairs: OH(27), CH3OH(8); CH3(39), CH3OH(8); ! Matched reaction 73 CH3 + OH <=> CH4O in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C] ! family: R_Recombination OH(27)+CH3(39)=CH3OH(8) 6.030000e+13 0.000 0.000
49. H(24) + CH3O(40) ⇔ CH3OH(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.4+7.5
Arrhenius(A=(2.80515e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -105.19
S298 (cal/mol*K) = -24.49
G298 (kcal/mol) = -97.90
! Template reaction: R_Recombination ! Flux pairs: H(24), CH3OH(8); CH3O(40), CH3OH(8); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(24)+CH3O(40)=CH3OH(8) 2.805150e+12 0.315 0.000
50. H(24) + CH2OH(41) ⇔ CH3OH(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.9+7.9
Arrhenius(A=(7.88213e+06,'m^3/(mol*s)'), n=0.314663, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.379272271586, var=0.88677526262, Tref=1000.0, N=15, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O Total Standard Deviation in ln(k): 2.84077927867 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -96.49
S298 (cal/mol*K) = -28.20
G298 (kcal/mol) = -88.09
! Template reaction: R_Recombination ! Flux pairs: CH2OH(41), CH3OH(8); H(24), CH3OH(8); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O ! Total Standard Deviation in ln(k): 2.84077927867 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] ! Euclidian distance = 0 ! family: R_Recombination H(24)+CH2OH(41)=CH3OH(8) 7.882130e+12 0.315 0.000
52. CH2(S)(38) + HCOOH(7) ⇔ HCOOCH3(9) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.5
Arrhenius(A=(71881.9,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] Euclidian distance = 1.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -97.69
S298 (cal/mol*K) = -35.73
G298 (kcal/mol) = -87.04
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(38), HCOOCH3(9); HCOOH(7), HCOOCH3(9); ! Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] ! Euclidian distance = 1.0 ! family: 1,2_Insertion_carbene CH2(S)(38)+HCOOH(7)=HCOOCH3(9) 7.188190e+10 0.444 -1.216
53. CO2(4) + CH4(42) ⇔ HCOOCH3(9) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.4-10.3-4.0-0.8
Arrhenius(A=(36240,'cm^3/(mol*s)'), n=2.83, Ea=(331.373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2;C_methane] for rate rule [CO2_Od;C_methane] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 8.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 26.14
S298 (cal/mol*K) = -26.54
G298 (kcal/mol) = 34.05
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CO2(4), HCOOCH3(9); CH4(42), HCOOCH3(9); ! Estimated using template [CO2;C_methane] for rate rule [CO2_Od;C_methane] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 8.0 ! family: 1,3_Insertion_CO2 CO2(4)+CH4(42)=HCOOCH3(9) 3.624000e+04 2.830 79.200
54. C2H4O2(43) ⇔ HCOOCH3(9) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+9.0+10.3+11.0
Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -95.17
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -93.85
! Template reaction: Intra_Disproportionation ! Flux pairs: C2H4O2(43), HCOOCH3(9); ! Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation C2H4O2(43)=HCOOCH3(9) 1.487400e+09 1.045 15.153
55. C2H4O2(44) ⇔ HCOOCH3(9) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+8.3+8.8+9.1
Arrhenius(A=(5.14222e+08,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -86.56
S298 (cal/mol*K) = -7.85
G298 (kcal/mol) = -84.23
! Template reaction: Intra_Disproportionation ! Flux pairs: C2H4O2(44), HCOOCH3(9); ! Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation C2H4O2(44)=HCOOCH3(9) 5.142224e+08 0.311 5.969
56. CHO2(36) + CH3(39) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.42e+07,'m^3/(mol*s)'), n=-1.37127e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -90.39
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -78.88
! Template reaction: R_Recombination ! Flux pairs: CHO2(36), HCOOCH3(9); CH3(39), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination CHO2(36)+CH3(39)=HCOOCH3(9) 2.420000e+13 -0.000 0.000
57. HCO(34) + CH3O(40) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -100.48
S298 (cal/mol*K) = -37.68
G298 (kcal/mol) = -89.25
! Template reaction: R_Recombination ! Flux pairs: HCO(34), HCOOCH3(9); CH3O(40), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HCO(34)+CH3O(40)=HCOOCH3(9) 1.064770e+11 0.348 0.000
58. H(24) + C2H3O2(45) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.9+7.9
Arrhenius(A=(7.88213e+06,'m^3/(mol*s)'), n=0.314663, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.379272271586, var=0.88677526262, Tref=1000.0, N=15, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O Total Standard Deviation in ln(k): 2.84077927867 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -100.44
S298 (cal/mol*K) = -28.53
G298 (kcal/mol) = -91.94
! Template reaction: R_Recombination ! Flux pairs: C2H3O2(45), HCOOCH3(9); H(24), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O ! Total Standard Deviation in ln(k): 2.84077927867 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] ! Euclidian distance = 0 ! family: R_Recombination H(24)+C2H3O2(45)=HCOOCH3(9) 7.882130e+12 0.315 0.000
59. H(24) + CH3OCO(46) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -100.08
S298 (cal/mol*K) = -28.92
G298 (kcal/mol) = -91.47
! Template reaction: R_Recombination ! Flux pairs: H(24), HCOOCH3(9); CH3OCO(46), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(24)+CH3OCO(46)=HCOOCH3(9) 9.102870e+19 -2.744 0.000
60. X(1) + H(24) ⇔ H*(10) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -54.63
S298 (cal/mol*K) = -26.39
G298 (kcal/mol) = -46.76
! Template reaction: Surface_Adsorption_Single ! Flux pairs: H(24), H*(10); X(1), H*(10); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+H(24)=H*(10) 8.500e-01 0.000 0.000 STICK
61. X(1) + OH(27) ⇔ OH*(12) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -50.68
S298 (cal/mol*K) = -35.18
G298 (kcal/mol) = -40.20
! Template reaction: Surface_Adsorption_Single ! Flux pairs: OH(27), OH*(12); X(1), OH*(12); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+OH(27)=OH*(12) 8.500e-01 0.000 0.000 STICK
64. X(1) + HCO(34) ⇔ HCO*(16) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -51.74
S298 (cal/mol*K) = -35.41
G298 (kcal/mol) = -41.19
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HCO(34), HCO*(16); X(1), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+HCO(34)=HCO*(16) 8.500e-01 0.000 0.000 STICK
65. X(1) + CHO2(36) ⇔ HCOO*(17) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1.7, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -63.70
S298 (cal/mol*K) = -46.80
G298 (kcal/mol) = -49.75
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CHO2(36), HCOO*(17); X(1), HCOO*(17); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Single X(1)+CHO2(36)=HCOO*(17) 1.700e+00 0.000 0.000 STICK
68. X(1) + HOCO(37) ⇔ COOH*(18) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -46.79
S298 (cal/mol*K) = -36.19
G298 (kcal/mol) = -36.01
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HOCO(37), COOH*(18); X(1), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+HOCO(37)=COOH*(18) 8.500e-01 0.000 0.000 STICK
72. X(1) + CH3O(40) ⇔ CH3O*(21) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -47.49
S298 (cal/mol*K) = -38.25
G298 (kcal/mol) = -36.09
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CH3O(40), CH3O*(21); X(1), CH3O*(21); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+CH3O(40)=CH3O*(21) 8.500e-01 0.000 0.000 STICK
75. X(1) + HOCH2O(48) ⇔ CH3O2*(22) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -39.43
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = -29.33
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HOCH2O(48), CH3O2*(22); X(1), CH3O2*(22); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+HOCH2O(48)=CH3O2*(22) 8.500e-01 0.000 0.000 STICK
78. CH3O2*(22) ⇔ CH3O2X(49) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.0-2.5+2.4+4.8
SurfaceArrhenius(A=(1.11289e+12,'s^-1'), n=0, Ea=(278.384,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration Ea raised from 277.7 to 278.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.36
S298 (cal/mol*K) = -1.05
G298 (kcal/mol) = 66.68
! Template reaction: Surface_Migration ! Flux pairs: CH3O2*(22), CH3O2X(49); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration ! Ea raised from 277.7 to 278.4 kJ/mol to match endothermicity of reaction. CH3O2*(22)=CH3O2X(49) 1.112889e+12 0.000 66.535
79. CH3O2*(22) ⇔ CH3O2X(50) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+9.2+10.2+10.8
SurfaceArrhenius(A=(2.22578e+12,'s^-1'), n=0, Ea=(60.5233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Migration""")
H298 (kcal/mol) = 3.21
S298 (cal/mol*K) = 3.63
G298 (kcal/mol) = 2.13
! Template reaction: Surface_Migration ! Flux pairs: CH3O2*(22), CH3O2X(50); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Migration CH3O2*(22)=CH3O2X(50) 2.225779e+12 0.000 14.465
87. X(1) + X(1) + CH2O(6) ⇔ O*(11) + CH2X(54) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = 7.55
S298 (cal/mol*K) = -44.16
G298 (kcal/mol) = 20.71
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: CH2O(6), O*(11); CH2O(6), CH2X(54); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double X(1)+X(1)+CH2O(6)=O*(11)+CH2X(54) 1.000e-02 0.000 10.000 STICK
88. X(1) + X(1) + HCOOH(7) ⇔ SX(55) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -26.05
S298 (cal/mol*K) = -45.92
G298 (kcal/mol) = -12.37
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), SX(55); X(1), SX(55); HCOOH(7), SX(55); ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+HCOOH(7)=SX(55) 1.000e-01 0.000 0.000 STICK
92. X(1) + X(1) + HCOOH(7) ⇔ O*(11) + CH2OX(56) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(89.8669,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double Ea raised from 88.2 to 89.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.07
S298 (cal/mol*K) = -42.09
G298 (kcal/mol) = 33.61
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: HCOOH(7), O*(11); HCOOH(7), CH2OX(56); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double ! Ea raised from 88.2 to 89.9 kJ/mol to match endothermicity of reaction. X(1)+X(1)+HCOOH(7)=O*(11)+CH2OX(56) 1.000e-02 0.000 21.479 STICK
96. X(1) + X(1) + HCOOCH3(9) ⇔ SX(58) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -26.05
S298 (cal/mol*K) = -45.92
G298 (kcal/mol) = -12.37
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), SX(58); X(1), SX(58); HCOOCH3(9), SX(58); ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+HCOOCH3(9)=SX(58) 1.000e-01 0.000 0.000 STICK
99. X(1) + X(1) + HCOOCH3(9) ⇔ H*(10) + SX(59) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.048, n=0, Ea=(52.0906,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 52.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.11
S298 (cal/mol*K) = -38.96
G298 (kcal/mol) = 24.72
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HCOOCH3(9), SX(59); HCOOCH3(9), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 52.1 kJ/mol to match endothermicity of reaction. X(1)+X(1)+HCOOCH3(9)=H*(10)+SX(59) 4.800e-02 0.000 12.450 STICK
100. X(1) + X(1) + HCOOCH3(9) ⇔ H*(10) + SX(60) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(65.1253,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 65.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.72
S298 (cal/mol*K) = -30.20
G298 (kcal/mol) = 24.72
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HCOOCH3(9), SX(60); HCOOCH3(9), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 65.1 kJ/mol to match endothermicity of reaction. X(1)+X(1)+HCOOCH3(9)=H*(10)+SX(60) 1.600e-02 0.000 15.565 STICK
101. X(1) + X(1) + HCOOCH3(9) ⇔ O*(11) + C2H4OX(61) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(316.597,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = 75.67
S298 (cal/mol*K) = -39.74
G298 (kcal/mol) = 87.51
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: HCOOCH3(9), O*(11); HCOOCH3(9), C2H4OX(61); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double X(1)+X(1)+HCOOCH3(9)=O*(11)+C2H4OX(61) 1.000e-02 0.000 75.668 STICK
102. X(1) + HCOOCH3(9) ⇔ SX(62) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1e-12, n=0, Ea=(15.28,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW Ea raised from 0.0 to 15.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.85
S298 (cal/mol*K) = -28.83
G298 (kcal/mol) = 12.44
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), SX(62); HCOOCH3(9), SX(62); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW ! Ea raised from 0.0 to 15.3 kJ/mol to match endothermicity of reaction. X(1)+HCOOCH3(9)=SX(62) 1.000e-12 0.000 3.652 STICK
115. X(1) + COOH*(18) ⇔ HOCOXX(65) Surface_DoubleBond_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+10.1+12.6+13.9
SurfaceArrhenius(A=(4.27e+15,'m^2/(mol*s)'), n=0.549, Ea=(136.579,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_DoubleBond_to_Bidentate""")
H298 (kcal/mol) = 32.64
S298 (cal/mol*K) = -9.73
G298 (kcal/mol) = 35.54
! Template reaction: Surface_DoubleBond_to_Bidentate ! Flux pairs: X(1), HOCOXX(65); COOH*(18), HOCOXX(65); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_DoubleBond_to_Bidentate X(1)+COOH*(18)=HOCOXX(65) 4.270000e+19 0.549 32.643
116. X(1) + HCOOH*(19) ⇔ O*(11) + CH2OX(56) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+10.7+12.5+13.4
SurfaceArrhenius(A=(4.64e+19,'m^2/(mol*s)'), n=-1, Ea=(114.803,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [OC;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Double_vdW Ea raised from 113.2 to 114.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.05
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = 29.72
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: HCOOH*(19), O*(11); HCOOH*(19), CH2OX(56); ! Estimated using an average for rate rule [OC;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Double_vdW ! Ea raised from 113.2 to 114.8 kJ/mol to match endothermicity of reaction. X(1)+HCOOH*(19)=O*(11)+CH2OX(56) 4.640000e+23 -1.000 27.439
122. X(1) + HCOOH*(19) ⇔ SX(55) Surface_vdW_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.3+15.3+15.3+15.3
SurfaceArrhenius(A=(2e+15,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_vdW_to_Bidentate""")
H298 (kcal/mol) = -20.07
S298 (cal/mol*K) = -12.78
G298 (kcal/mol) = -16.26
! Template reaction: Surface_vdW_to_Bidentate ! Flux pairs: X(1), SX(55); HCOOH*(19), SX(55); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_vdW_to_Bidentate X(1)+HCOOH*(19)=SX(55) 2.000000e+19 0.000 0.000
123. X(1) + CH2O*(20) ⇔ O*(11) + CH2X(54) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+12.0+13.4+14.0
SurfaceArrhenius(A=(4.64e+19,'m^2/(mol*s)'), n=-1, Ea=(89.3,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [OC;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = 20.04
S298 (cal/mol*K) = -24.70
G298 (kcal/mol) = 27.40
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: CH2O*(20), O*(11); CH2O*(20), CH2X(54); ! Estimated using an average for rate rule [OC;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Double_vdW X(1)+CH2O*(20)=O*(11)+CH2X(54) 4.640000e+23 -1.000 21.343
137. H(24) + HCO(34) ⇔ H2(2) + CO(3) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 0 HCO + H <=> CO + H2 in CO_Disproportionation/training This reaction matched rate rule [H_rad;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -88.43
S298 (cal/mol*K) = -1.20
G298 (kcal/mol) = -88.08
! Template reaction: CO_Disproportionation ! Flux pairs: H(24), H2(2); HCO(34), CO(3); ! Matched reaction 0 HCO + H <=> CO + H2 in CO_Disproportionation/training ! This reaction matched rate rule [H_rad;HCO] ! family: CO_Disproportionation H(24)+HCO(34)=H2(2)+CO(3) 9.030000e+13 0.000 0.000
140. H(24) + HOCO(37) ⇔ H2(2) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.2+7.3+7.4
Arrhenius(A=(97979.6,'m^3/(mol*s)'), n=0.75, Ea=(0.79496,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -102.22
S298 (cal/mol*K) = -5.37
G298 (kcal/mol) = -100.62
! Template reaction: Disproportionation ! Flux pairs: H(24), H2(2); HOCO(37), CO2(4); ! Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation H(24)+HOCO(37)=H2(2)+CO2(4) 9.797959e+10 0.750 0.190
141. H(24) + CHO2(36) ⇔ H2(2) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.9
Arrhenius(A=(115717,'m^3/(mol*s)'), n=0.55, Ea=(0.0976267,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -115.66
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -113.80
! Template reaction: Disproportionation ! Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation H(24)+CHO2(36)=H2(2)+CO2(4) 1.157174e+11 0.550 0.023
142. H(24) + CH2OH(41) ⇔ H2(2) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""Matched reaction 56 H + CH3O <=> H2 + CH2O in Disproportionation/training This reaction matched rate rule [H_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -74.56
S298 (cal/mol*K) = -2.14
G298 (kcal/mol) = -73.93
! Template reaction: Disproportionation ! Flux pairs: H(24), H2(2); CH2OH(41), CH2O(6); ! Matched reaction 56 H + CH3O <=> H2 + CH2O in Disproportionation/training ! This reaction matched rate rule [H_rad;O_Csrad] ! family: Disproportionation H(24)+CH2OH(41)=H2(2)+CH2O(6) 2.000000e+13 0.000 0.000
143. H(24) + CH3O(40) ⇔ H2(2) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.43e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Matched reaction 14 H + CH3O-3 <=> H2 + CH2O-2 in Disproportionation/training This reaction matched rate rule [H_rad;Cmethyl_Orad] family: Disproportionation""")
H298 (kcal/mol) = -83.26
S298 (cal/mol*K) = 1.57
G298 (kcal/mol) = -83.73
! Template reaction: Disproportionation ! Matched reaction 14 H + CH3O-3 <=> H2 + CH2O-2 in Disproportionation/training ! This reaction matched rate rule [H_rad;Cmethyl_Orad] ! family: Disproportionation H(24)+CH3O(40)=H2(2)+CH2O(6) 5.430000e+13 0.000 0.000
144. H(24) + CH3O2(66) ⇔ H2(2) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""From training reaction 56 used for H_rad;O_Csrad Exact match found for rate rule [H_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -95.52
S298 (cal/mol*K) = -3.59
G298 (kcal/mol) = -94.45
! Template reaction: Disproportionation ! Flux pairs: H(24), H2(2); CH3O2(66), HCOOH(7); ! From training reaction 56 used for H_rad;O_Csrad ! Exact match found for rate rule [H_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(24)+CH3O2(66)=H2(2)+HCOOH(7) 4.000000e+13 0.000 0.000
145. H(24) + HOCH2O(48) ⇔ H2(2) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.00
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -101.66
! Template reaction: Disproportionation ! Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(24)+HOCH2O(48)=H2(2)+HCOOH(7) 3.620000e+12 0.000 0.000
146. H(24) + C2H5O2(67) ⇔ H2(2) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""From training reaction 56 used for H_rad;O_Csrad Exact match found for rate rule [H_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -93.89
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = -93.66
! Template reaction: Disproportionation ! Flux pairs: H(24), H2(2); C2H5O2(67), HCOOCH3(9); ! From training reaction 56 used for H_rad;O_Csrad ! Exact match found for rate rule [H_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation H(24)+C2H5O2(67)=H2(2)+HCOOCH3(9) 2.000000e+13 0.000 0.000
147. H(24) + C2H5O2(68) ⇔ H2(2) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.54
S298 (cal/mol*K) = -1.34
G298 (kcal/mol) = -102.14
! Template reaction: Disproportionation ! Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(24)+C2H5O2(68)=H2(2)+HCOOCH3(9) 3.620000e+12 0.000 0.000
148. OH(27) + HCO(34) ⇔ H2O(5) + CO(3) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+6.7+6.3+6.0
Arrhenius(A=(1.24e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(9.85332,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_rad;HCO] for rate rule [O_pri_rad;HCO] Euclidian distance = 1.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -102.99
S298 (cal/mol*K) = -3.88
G298 (kcal/mol) = -101.83
! Template reaction: CO_Disproportionation ! Flux pairs: OH(27), H2O(5); HCO(34), CO(3); ! Estimated using template [O_rad;HCO] for rate rule [O_pri_rad;HCO] ! Euclidian distance = 1.0 ! family: CO_Disproportionation OH(27)+HCO(34)=H2O(5)+CO(3) 1.240000e+23 -3.290 2.355
149. CO(3) + CH2O(6) ⇔ C2H2O2(69) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.4-9.8-4.0-1.1
Arrhenius(A=(0.118397,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO;R_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 1.69
S298 (cal/mol*K) = -34.88
G298 (kcal/mol) = 12.08
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CH2O(6), C2H2O2(69); CO(3), C2H2O2(69); ! Estimated using an average for rate rule [CO;R_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_CO CO(3)+CH2O(6)=C2H2O2(69) 1.183970e+05 2.368 72.970
150. HCO(34) + HCO(34) ⇔ CO(3) + CH2O(6) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training This reaction matched rate rule [CO_pri_rad;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -72.65
S298 (cal/mol*K) = -4.99
G298 (kcal/mol) = -71.16
! Template reaction: CO_Disproportionation ! Flux pairs: HCO(34), CH2O(6); HCO(34), CO(3); ! Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training ! This reaction matched rate rule [CO_pri_rad;HCO] ! family: CO_Disproportionation HCO(34)+HCO(34)=CO(3)+CH2O(6) 1.800000e+13 0.000 0.000
151. CO(3) + HCOOH(7) ⇔ C2H2O3(70) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.2-7.5-2.9-0.5
Arrhenius(A=(0.127,'cm^3/(mol*s)'), n=3.7, Ea=(223.258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO;RO_H] Euclidian distance = 0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 4.43
S298 (cal/mol*K) = -29.51
G298 (kcal/mol) = 13.22
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HCOOH(7), C2H2O3(70); CO(3), C2H2O3(70); ! Estimated using an average for rate rule [CO;RO_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_CO CO(3)+HCOOH(7)=C2H2O3(70) 1.270000e-01 3.700 53.360
152. CO(3) + HCOOH(7) ⇔ C2H2O3(71) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.7-10.1-4.3-1.4
Arrhenius(A=(0.0591985,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO;R_H] Euclidian distance = 0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 5.34
S298 (cal/mol*K) = -33.80
G298 (kcal/mol) = 15.41
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HCOOH(7), C2H2O3(71); CO(3), C2H2O3(71); ! Estimated using an average for rate rule [CO;R_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_CO CO(3)+HCOOH(7)=C2H2O3(71) 5.919848e+04 2.368 72.970
153. HCO(34) + CHO2(36) ⇔ CO(3) + HCOOH(7) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.0+6.6+6.3
Arrhenius(A=(2.48e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(9.85332,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -96.42
S298 (cal/mol*K) = -6.62
G298 (kcal/mol) = -94.45
! Template reaction: CO_Disproportionation ! Flux pairs: CHO2(36), HCOOH(7); HCO(34), CO(3); ! Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: CO_Disproportionation HCO(34)+CHO2(36)=CO(3)+HCOOH(7) 2.480000e+23 -3.290 2.355
154. HCO(34) + HOCO(37) ⇔ CO(3) + HCOOH(7) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -82.98
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = -81.28
! Template reaction: CO_Disproportionation ! Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(34)+HOCO(37)=CO(3)+HCOOH(7) 1.800000e+13 0.000 0.000
155. C2H2O3(72) ⇔ CO(3) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+11.1+11.2+11.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(24.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -120.63
S298 (cal/mol*K) = 28.18
G298 (kcal/mol) = -129.03
! Template reaction: Retroene ! Flux pairs: C2H2O3(72), CO(3); C2H2O3(72), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C2H2O3(72)=CO(3)+HCOOH(7) 3.299140e+17 -1.733 5.758
156. C2H2O3(73) ⇔ CO(3) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+11.1+11.2+11.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(24.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -120.63
S298 (cal/mol*K) = 28.18
G298 (kcal/mol) = -129.03
! Template reaction: Retroene ! Flux pairs: C2H2O3(73), CO(3); C2H2O3(73), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C2H2O3(73)=CO(3)+HCOOH(7) 3.299140e+17 -1.733 5.758
157. CO(3) + CH3OH(8) ⇔ C2H4O2(74) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-11.7-5.0-1.6
Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -1.50
S298 (cal/mol*K) = -35.86
G298 (kcal/mol) = 9.18
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CH3OH(8), C2H4O2(74); CO(3), C2H4O2(74); ! Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_CO CO(3)+CH3OH(8)=C2H4O2(74) 2.742000e+05 2.530 85.500
158. HCO(34) + CH3O(40) ⇔ CO(3) + CH3OH(8) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 4 HCO + CH3O <=> CO + CH3OH in CO_Disproportionation/training This reaction matched rate rule [O_rad/NonDeC;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -89.42
S298 (cal/mol*K) = -2.08
G298 (kcal/mol) = -88.80
! Template reaction: CO_Disproportionation ! Flux pairs: CH3O(40), CH3OH(8); HCO(34), CO(3); ! Matched reaction 4 HCO + CH3O <=> CO + CH3OH in CO_Disproportionation/training ! This reaction matched rate rule [O_rad/NonDeC;HCO] ! family: CO_Disproportionation HCO(34)+CH3O(40)=CO(3)+CH3OH(8) 9.030000e+13 0.000 0.000
159. HCO(34) + CH2OH(41) ⇔ CO(3) + CH3OH(8) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 11 CH2OH + HCO <=> CH3OH + CO in CO_Disproportionation/training This reaction matched rate rule [C_rad/H2/O;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -80.72
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -78.99
! Template reaction: CO_Disproportionation ! Matched reaction 11 CH2OH + HCO <=> CH3OH + CO in CO_Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;HCO] ! family: CO_Disproportionation HCO(34)+CH2OH(41)=CO(3)+CH3OH(8) 1.000000e+13 0.000 0.000
160. CO(3) + HCOOCH3(9) ⇔ C3H4O3(75) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-11.7-5.0-1.6
Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 2.63
S298 (cal/mol*K) = -33.33
G298 (kcal/mol) = 12.56
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HCOOCH3(9), C3H4O3(75); CO(3), C3H4O3(75); ! Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_CO CO(3)+HCOOCH3(9)=C3H4O3(75) 2.742000e+05 2.530 85.500
161. CO(3) + HCOOCH3(9) ⇔ C3H4O3(76) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.7-10.1-4.3-1.4
Arrhenius(A=(0.0591985,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO;R_H] Euclidian distance = 0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 5.29
S298 (cal/mol*K) = -34.09
G298 (kcal/mol) = 15.44
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HCOOCH3(9), C3H4O3(76); CO(3), C3H4O3(76); ! Estimated using an average for rate rule [CO;R_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_CO CO(3)+HCOOCH3(9)=C3H4O3(76) 5.919848e+04 2.368 72.970
162. HCO(34) + C2H3O2(45) ⇔ CO(3) + HCOOCH3(9) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 11 used for C_rad/H2/O;HCO Exact match found for rate rule [C_rad/H2/O;HCO] Euclidian distance = 0 family: CO_Disproportionation""")
H298 (kcal/mol) = -84.67
S298 (cal/mol*K) = -6.13
G298 (kcal/mol) = -82.84
! Template reaction: CO_Disproportionation ! Flux pairs: C2H3O2(45), HCOOCH3(9); HCO(34), CO(3); ! From training reaction 11 used for C_rad/H2/O;HCO ! Exact match found for rate rule [C_rad/H2/O;HCO] ! Euclidian distance = 0 ! family: CO_Disproportionation HCO(34)+C2H3O2(45)=CO(3)+HCOOCH3(9) 1.000000e+13 0.000 0.000
163. HCO(34) + CH3OCO(46) ⇔ CO(3) + HCOOCH3(9) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -84.31
S298 (cal/mol*K) = -6.51
G298 (kcal/mol) = -82.37
! Template reaction: CO_Disproportionation ! Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(34)+CH3OCO(46)=CO(3)+HCOOCH3(9) 1.800000e+13 0.000 0.000
164. C2O4(77) ⇔ CO2(4) + CO2(4) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -140.09
S298 (cal/mol*K) = 19.90
G298 (kcal/mol) = -146.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(77), CO2(4); C2O4(77), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(77)=CO2(4)+CO2(4) 5.000000e+12 0.000 0.000
165. C2O4(78) ⇔ CO2(4) + CO2(4) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -124.58
S298 (cal/mol*K) = 18.79
G298 (kcal/mol) = -130.17
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(78), CO2(4); C2O4(78), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(78)=CO2(4)+CO2(4) 5.000000e+12 0.000 0.000
166. C2O4(79) ⇔ CO2(4) + CO2(4) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -134.42
S298 (cal/mol*K) = 26.68
G298 (kcal/mol) = -142.37
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(79), CO2(4); C2O4(79), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(79)=CO2(4)+CO2(4) 5.000000e+12 0.000 0.000
167. OH(27) + HOCO(37) ⇔ H2O(5) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(7605.26,'m^3/(mol*s)'), n=1, Ea=(-2.48948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -116.78
S298 (cal/mol*K) = -8.05
G298 (kcal/mol) = -114.38
! Template reaction: Disproportionation ! Flux pairs: OH(27), H2O(5); HOCO(37), CO2(4); ! Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(27)+HOCO(37)=H2O(5)+CO2(4) 7.605261e+09 1.000 -0.595
168. OH(27) + CHO2(36) ⇔ H2O(5) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+6.9+7.0
Arrhenius(A=(78682.3,'m^3/(mol*s)'), n=0.666667, Ea=(2.52435,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;XH_s_Rrad] for rate rule [O_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -130.22
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = -127.55
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;XH_s_Rrad] for rate rule [O_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation OH(27)+CHO2(36)=H2O(5)+CO2(4) 7.868228e+10 0.667 0.603
169. C2H2O3(80) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -95.29
S298 (cal/mol*K) = 25.30
G298 (kcal/mol) = -102.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(80), CH2O(6); C2H2O3(80), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(80)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
170. C2H2O3(81) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -85.45
S298 (cal/mol*K) = 28.13
G298 (kcal/mol) = -93.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(81), CH2O(6); C2H2O3(81), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(81)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
171. C2H2O3(82) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -90.80
S298 (cal/mol*K) = 29.34
G298 (kcal/mol) = -99.54
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(82), CH2O(6); C2H2O3(82), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(82)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
172. C2H2O3(83) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -124.09
S298 (cal/mol*K) = 29.65
G298 (kcal/mol) = -132.93
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(83), CH2O(6); C2H2O3(83), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(83)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
173. HCO(34) + HOCO(37) ⇔ CO2(4) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -86.44
S298 (cal/mol*K) = -9.16
G298 (kcal/mol) = -83.71
! Template reaction: Disproportionation ! Flux pairs: HCO(34), CH2O(6); HOCO(37), CO2(4); ! Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HCO(34)+HOCO(37)=CO2(4)+CH2O(6) 1.810000e+14 0.000 0.000
174. HCO(34) + CHO2(36) ⇔ CO2(4) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -99.88
S298 (cal/mol*K) = -10.06
G298 (kcal/mol) = -96.88
! Template reaction: Disproportionation ! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation HCO(34)+CHO2(36)=CO2(4)+CH2O(6) 1.810000e+14 0.000 0.000
175. C2H2O4(84) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -108.69
S298 (cal/mol*K) = 20.89
G298 (kcal/mol) = -114.92
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(84), HCOOH(7); C2H2O4(84), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(84)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
176. C2H2O4(85) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.15
S298 (cal/mol*K) = 26.42
G298 (kcal/mol) = -109.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(85), HCOOH(7); C2H2O4(85), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(85)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
177. C2H2O4(86) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -110.37
S298 (cal/mol*K) = 21.66
G298 (kcal/mol) = -116.82
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(86), HCOOH(7); C2H2O4(86), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(86)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
178. C2H2O4(87) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -142.15
S298 (cal/mol*K) = 26.50
G298 (kcal/mol) = -150.05
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(87), HCOOH(7); C2H2O4(87), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(87)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
179. HOCO(37) + HOCO(37) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -96.77
S298 (cal/mol*K) = -9.89
G298 (kcal/mol) = -93.82
! Template reaction: Disproportionation ! Flux pairs: HOCO(37), HCOOH(7); HOCO(37), CO2(4); ! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCO(37)+HOCO(37)=CO2(4)+HCOOH(7) 1.810000e+14 0.000 0.000
180. HOCO(37) + CHO2(36) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.6+7.7
Arrhenius(A=(270.117,'m^3/(mol*s)'), n=1.56917, Ea=(-3.90507,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation Ea raised from -3.9 to -3.9 kJ/mol.""")
H298 (kcal/mol) = -110.21
S298 (cal/mol*K) = -10.79
G298 (kcal/mol) = -106.99
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation ! Ea raised from -3.9 to -3.9 kJ/mol. HOCO(37)+CHO2(36)=CO2(4)+HCOOH(7) 2.701166e+08 1.569 -0.933 DUPLICATE
181. HOCO(37) + CHO2(36) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -110.21
S298 (cal/mol*K) = -10.79
G298 (kcal/mol) = -106.99
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation HOCO(37)+CHO2(36)=CO2(4)+HCOOH(7) 1.810000e+14 0.000 0.000 DUPLICATE
182. CHO2(36) + CHO2(36) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.6+7.7
Arrhenius(A=(51.5577,'m^3/(mol*s)'), n=1.79333, Ea=(-4.46293,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -123.65
S298 (cal/mol*K) = -11.69
G298 (kcal/mol) = -120.17
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(36)+CHO2(36)=CO2(4)+HCOOH(7) 5.155767e+07 1.793 -1.067
183. C2H2O4(88) ⇔ CO2(4) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+6.6+8.3+9.1
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(115.277,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -36.69
S298 (cal/mol*K) = 33.10
G298 (kcal/mol) = -46.55
! Template reaction: Retroene ! Flux pairs: C2H2O4(88), CO2(4); C2H2O4(88), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene C2H2O4(88)=CO2(4)+HCOOH(7) 6.598280e+17 -1.733 27.552
184. C2H2O4(89) ⇔ CO2(4) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.0+4.4+6.7+7.8
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(151.365,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -15.92
S298 (cal/mol*K) = 26.28
G298 (kcal/mol) = -23.75
! Template reaction: Retroene ! Flux pairs: C2H2O4(89), CO2(4); C2H2O4(89), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C2H2O4(89)=CO2(4)+HCOOH(7) 3.299140e+17 -1.733 36.177
185. CO2(4) + CH3OH(8) ⇔ C2H4O3(90) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(0.0654,'m^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 11.49
S298 (cal/mol*K) = -33.67
G298 (kcal/mol) = 21.52
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH3OH(8), C2H4O3(90); CO2(4), C2H4O3(90); ! Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+CH3OH(8)=C2H4O3(90) 6.540000e+04 2.560 76.600
186. CO2(4) + CH3OH(8) ⇔ C2H4O3(91) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 5.39
S298 (cal/mol*K) = -30.63
G298 (kcal/mol) = 14.52
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH3OH(8), C2H4O3(91); CO2(4), C2H4O3(91); ! Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+CH3OH(8)=C2H4O3(91) 6.540000e+04 2.560 76.600
187. HOCO(37) + CH2OH(41) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -94.51
S298 (cal/mol*K) = -9.96
G298 (kcal/mol) = -91.54
! Template reaction: Disproportionation ! Flux pairs: CH2OH(41), CH3OH(8); HOCO(37), CO2(4); ! Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(37)+CH2OH(41)=CO2(4)+CH3OH(8) 4.820000e+12 0.000 0.000
188. HOCO(37) + CH3O(40) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -103.21
S298 (cal/mol*K) = -6.25
G298 (kcal/mol) = -101.35
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(37)+CH3O(40)=CO2(4)+CH3OH(8) 2.410000e+13 0.000 0.000
189. CHO2(36) + CH2OH(41) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -107.95
S298 (cal/mol*K) = -10.86
G298 (kcal/mol) = -104.71
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(36)+CH2OH(41)=CO2(4)+CH3OH(8) 1.127852e+12 0.000 0.000
190. CHO2(36) + CH3O(40) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -116.65
S298 (cal/mol*K) = -7.15
G298 (kcal/mol) = -114.52
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(36)+CH3O(40)=CO2(4)+CH3OH(8) 2.410000e+13 0.000 0.000
191. CO2(4) + HCOOCH3(9) ⇔ C3H4O4(92) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(0.0654,'m^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 13.29
S298 (cal/mol*K) = -36.03
G298 (kcal/mol) = 24.03
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: HCOOCH3(9), C3H4O4(92); CO2(4), C3H4O4(92); ! Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+HCOOCH3(9)=C3H4O4(92) 6.540000e+04 2.560 76.600
192. CO2(4) + HCOOCH3(9) ⇔ C3H4O4(93) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 7.19
S298 (cal/mol*K) = -31.61
G298 (kcal/mol) = 16.61
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: HCOOCH3(9), C3H4O4(93); CO2(4), C3H4O4(93); ! Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+HCOOCH3(9)=C3H4O4(93) 6.540000e+04 2.560 76.600
193. C3H4O4(94) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -109.50
S298 (cal/mol*K) = 22.88
G298 (kcal/mol) = -116.32
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O4(94), HCOOCH3(9); C3H4O4(94), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O4(94)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
194. C3H4O4(95) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.96
S298 (cal/mol*K) = 28.41
G298 (kcal/mol) = -110.43
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O4(95), HCOOCH3(9); C3H4O4(95), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O4(95)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
195. C3H4O4(96) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -111.18
S298 (cal/mol*K) = 23.65
G298 (kcal/mol) = -118.23
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O4(96), HCOOCH3(9); C3H4O4(96), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O4(96)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
196. C3H4O4(97) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -142.96
S298 (cal/mol*K) = 28.49
G298 (kcal/mol) = -151.45
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O4(97), HCOOCH3(9); C3H4O4(97), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O4(97)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
197. HOCO(37) + C2H3O2(45) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -98.46
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -95.39
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(45), HCOOCH3(9); HOCO(37), CO2(4); ! Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(37)+C2H3O2(45)=CO2(4)+HCOOCH3(9) 4.820000e+12 0.000 0.000
198. HOCO(37) + CH3OCO(46) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -98.10
S298 (cal/mol*K) = -10.68
G298 (kcal/mol) = -94.92
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCO(37)+CH3OCO(46)=CO2(4)+HCOOCH3(9) 1.810000e+14 0.000 0.000
199. CHO2(36) + C2H3O2(45) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -111.90
S298 (cal/mol*K) = -11.20
G298 (kcal/mol) = -108.56
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(36)+C2H3O2(45)=CO2(4)+HCOOCH3(9) 1.127852e+12 0.000 0.000
200. CHO2(36) + CH3OCO(46) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -111.54
S298 (cal/mol*K) = -11.58
G298 (kcal/mol) = -108.09
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CHO2(36)+CH3OCO(46)=CO2(4)+HCOOCH3(9) 1.810000e+14 0.000 0.000
201. OH*(12) + CO2(4) ⇔ CHO3X(98) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 8.14
S298 (cal/mol*K) = -28.36
G298 (kcal/mol) = 16.59
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), CHO3X(98); OH*(12), CHO3X(98); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+CO2(4)=CHO3X(98) 1.000e-01 0.000 17.462 STICK
202. OH*(12) + CO2(4) ⇔ CHO3X(99) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(351.723,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 84.06
S298 (cal/mol*K) = -26.36
G298 (kcal/mol) = 91.92
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), CHO3X(99); OH*(12), CHO3X(99); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+CO2(4)=CHO3X(99) 1.000e-01 0.000 84.064 STICK
203. CO2(4) + HCO*(16) ⇔ SX(100) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(197.861,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 47.29
S298 (cal/mol*K) = -26.37
G298 (kcal/mol) = 55.15
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(100); HCO*(16), SX(100); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+HCO*(16)=SX(100) 1.000e-01 0.000 47.290 STICK
204. CO2(4) + HCO*(16) ⇔ SX(101) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(171.489,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 170.3 to 171.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.70
S298 (cal/mol*K) = -23.02
G298 (kcal/mol) = 47.57
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(101); HCO*(16), SX(101); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 170.3 to 171.5 kJ/mol to match endothermicity of reaction. CO2(4)+HCO*(16)=SX(101) 1.000e-01 0.000 40.987 STICK
205. CO2(4) + HCOO*(17) ⇔ SX(102) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(159.979,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 159.6 to 160.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.16
S298 (cal/mol*K) = -14.92
G298 (kcal/mol) = 42.60
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(102); HCOO*(17), SX(102); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 159.6 to 160.0 kJ/mol to match endothermicity of reaction. CO2(4)+HCOO*(17)=SX(102) 1.000e-01 0.000 38.236 STICK
206. CO2(4) + HCOO*(17) ⇔ SX(103) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(244.264,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 241.4 to 244.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.69
S298 (cal/mol*K) = -21.66
G298 (kcal/mol) = 64.15
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(103); HCOO*(17), SX(103); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 241.4 to 244.3 kJ/mol to match endothermicity of reaction. CO2(4)+HCOO*(17)=SX(103) 1.000e-01 0.000 58.381 STICK
207. CO2(4) + COOH*(18) ⇔ SX(104) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(145.738,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 34.83
S298 (cal/mol*K) = -27.85
G298 (kcal/mol) = 43.13
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(104); COOH*(18), SX(104); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+COOH*(18)=SX(104) 1.000e-01 0.000 34.832 STICK
208. CO2(4) + COOH*(18) ⇔ SX(105) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(139.986,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 33.46
S298 (cal/mol*K) = -24.57
G298 (kcal/mol) = 40.78
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(105); COOH*(18), SX(105); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+COOH*(18)=SX(105) 1.000e-01 0.000 33.457 STICK
209. CO2(4) + CH3O*(21) ⇔ SX(106) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.75
S298 (cal/mol*K) = -26.63
G298 (kcal/mol) = 21.69
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(106); CH3O*(21), SX(106); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH3O*(21)=SX(106) 1.000e-01 0.000 17.462 STICK
210. CO2(4) + CH3O*(21) ⇔ SX(107) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(271.433,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 269.6 to 271.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.45
S298 (cal/mol*K) = -25.55
G298 (kcal/mol) = 72.06
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(107); CH3O*(21), SX(107); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 269.6 to 271.4 kJ/mol to match endothermicity of reaction. CO2(4)+CH3O*(21)=SX(107) 1.000e-01 0.000 64.874 STICK
211. CO2(4) + CH3O2*(22) ⇔ SX(108) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 5.75
S298 (cal/mol*K) = -34.97
G298 (kcal/mol) = 16.17
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(108); CH3O2*(22), SX(108); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH3O2*(22)=SX(108) 1.000e-01 0.000 17.462 STICK
212. CO2(4) + CH3O2*(22) ⇔ SX(109) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(240.789,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 236.1 to 240.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.44
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = 66.54
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(109); CH3O2*(22), SX(109); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 236.1 to 240.8 kJ/mol to match endothermicity of reaction. CO2(4)+CH3O2*(22)=SX(109) 1.000e-01 0.000 57.550 STICK
213. OH(27) + CH2OH(41) ⇔ H2O(5) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 65 HO + CH3O <=> H2O + CH2O in Disproportionation/training This reaction matched rate rule [O_pri_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -89.12
S298 (cal/mol*K) = -4.82
G298 (kcal/mol) = -87.68
! Template reaction: Disproportionation ! Flux pairs: OH(27), H2O(5); CH2OH(41), CH2O(6); ! Matched reaction 65 HO + CH3O <=> H2O + CH2O in Disproportionation/training ! This reaction matched rate rule [O_pri_rad;O_Csrad] ! family: Disproportionation OH(27)+CH2OH(41)=H2O(5)+CH2O(6) 2.410000e+13 0.000 0.000
214. OH(27) + CH3O(40) ⇔ H2O(5) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.6+7.7+7.8
Arrhenius(A=(27943.5,'m^3/(mol*s)'), n=1, Ea=(-2.48948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;Cmethyl_Rrad] for rate rule [O_pri_rad;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -97.82
S298 (cal/mol*K) = -1.11
G298 (kcal/mol) = -97.49
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;Cmethyl_Rrad] for rate rule [O_pri_rad;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation OH(27)+CH3O(40)=H2O(5)+CH2O(6) 2.794351e+10 1.000 -0.595
215. OH(27) + CH3O2(66) ⇔ H2O(5) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -110.08
S298 (cal/mol*K) = -6.28
G298 (kcal/mol) = -108.21
! Template reaction: Disproportionation ! Flux pairs: OH(27), H2O(5); CH3O2(66), HCOOH(7); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(27)+CH3O2(66)=H2O(5)+HCOOH(7) 4.820000e+13 0.000 0.000
216. OH(27) + HOCH2O(48) ⇔ H2O(5) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -116.55
S298 (cal/mol*K) = -3.81
G298 (kcal/mol) = -115.42
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(27)+HOCH2O(48)=H2O(5)+HCOOH(7) 4.820000e+13 0.000 0.000
217. OH(27) + C2H5O2(67) ⇔ H2O(5) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -108.45
S298 (cal/mol*K) = -3.47
G298 (kcal/mol) = -107.41
! Template reaction: Disproportionation ! Flux pairs: OH(27), H2O(5); C2H5O2(67), HCOOCH3(9); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(27)+C2H5O2(67)=H2O(5)+HCOOCH3(9) 2.410000e+13 0.000 0.000
218. OH(27) + C2H5O2(68) ⇔ H2O(5) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -117.10
S298 (cal/mol*K) = -4.03
G298 (kcal/mol) = -115.90
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(27)+C2H5O2(68)=H2O(5)+HCOOCH3(9) 4.820000e+13 0.000 0.000
219. S(110) ⇔ CH2O(6) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -64.74
S298 (cal/mol*K) = 26.12
G298 (kcal/mol) = -72.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(110), CH2O(6); S(110), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(110)=CH2O(6)+CH2O(6) 5.000000e+12 0.000 0.000
220. C2H4O2(43) ⇔ CH2O(6) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -62.17
S298 (cal/mol*K) = 31.03
G298 (kcal/mol) = -71.42
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H4O2(43), CH2O(6); C2H4O2(43), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H4O2(43)=CH2O(6)+CH2O(6) 5.000000e+12 0.000 0.000
221. S(111) ⇔ CH2O(6) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -115.93
S298 (cal/mol*K) = 33.86
G298 (kcal/mol) = -126.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(111), CH2O(6); S(111), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(111)=CH2O(6)+CH2O(6) 5.000000e+12 0.000 0.000
222. CH2O(6) + CH2O(6) ⇔ S(112) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(0.11595,'cm^3/(mol*s)','*|/',5), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO;mb_CO_2H] for rate rule [CO_2H;mb_CO_2H] Euclidian distance = 1.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 52.23
S298 (cal/mol*K) = -42.90
G298 (kcal/mol) = 65.02
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: CH2O(6), S(112); CH2O(6), S(112); ! Estimated using template [CO;mb_CO_2H] for rate rule [CO_2H;mb_CO_2H] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CO CH2O(6)+CH2O(6)=S(112) 1.159500e-01 3.416 77.107
223. CH2O(6) + CH2O(6) ⇔ S(113) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_2H] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = -0.60
S298 (cal/mol*K) = -50.41
G298 (kcal/mol) = 14.42
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: CH2O(6), S(113); CH2O(6), S(113); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_2H] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(6)+CH2O(6)=S(113) 1.159500e-01 3.416 77.107
224. HCO(34) + CH2OH(41) ⇔ CH2O(6) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 64 CHO + CH3O <=> CH2O-3 + CH2O in Disproportionation/training This reaction matched rate rule [CO_pri_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -58.78
S298 (cal/mol*K) = -5.93
G298 (kcal/mol) = -57.01
! Template reaction: Disproportionation ! Flux pairs: HCO(34), CH2O(6); CH2OH(41), CH2O(6); ! Matched reaction 64 CHO + CH3O <=> CH2O-3 + CH2O in Disproportionation/training ! This reaction matched rate rule [CO_pri_rad;O_Csrad] ! family: Disproportionation HCO(34)+CH2OH(41)=CH2O(6)+CH2O(6) 1.810000e+14 0.000 0.000
225. HCO(34) + CH3O(40) ⇔ CH2O(6) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.71712e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;Cmethyl_Orad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -67.48
S298 (cal/mol*K) = -2.22
G298 (kcal/mol) = -66.82
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad;Cmethyl_Orad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HCO(34)+CH3O(40)=CH2O(6)+CH2O(6) 1.717117e+14 0.000 0.000
226. S(114) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.61
S298 (cal/mol*K) = 21.79
G298 (kcal/mol) = -88.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(114), HCOOH(7); S(114), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(114)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
227. S(115) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.57
S298 (cal/mol*K) = 30.29
G298 (kcal/mol) = -90.59
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(115), HCOOH(7); S(115), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(115)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
228. S(116) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.74
S298 (cal/mol*K) = 23.35
G298 (kcal/mol) = -88.70
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(116), HCOOH(7); S(116), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(116)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
229. S(117) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -131.82
S298 (cal/mol*K) = 29.47
G298 (kcal/mol) = -140.61
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(117), HCOOH(7); S(117), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(117)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
230. CH2O(6) + HCOOH(7) ⇔ S(118) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 69.09
S298 (cal/mol*K) = -39.95
G298 (kcal/mol) = 81.00
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(118); CH2O(6), S(118); ! Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOH(7)=S(118) 2.319000e-01 3.416 77.107
231. CH2O(6) + HCOOH(7) ⇔ S(119) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 18.97
S298 (cal/mol*K) = -41.36
G298 (kcal/mol) = 31.30
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(119); CH2O(6), S(119); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOH(7)=S(119) 2.319000e-01 3.416 77.107
232. HCO(34) + CH3O2(66) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -79.74
S298 (cal/mol*K) = -7.38
G298 (kcal/mol) = -77.54
! Template reaction: Disproportionation ! Flux pairs: HCO(34), HCOOH(7); CH3O2(66), CH2O(6); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(34)+CH3O2(66)=CH2O(6)+HCOOH(7) 3.620000e+14 0.000 0.000
233. HCO(34) + HOCH2O(48) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.21
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = -84.75
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(34)+HOCH2O(48)=CH2O(6)+HCOOH(7) 8.573997e+11 0.200 -0.100
234. HOCO(37) + CH2OH(41) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -69.11
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -67.13
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation HOCO(37)+CH2OH(41)=CH2O(6)+HCOOH(7) 1.810000e+14 0.000 0.000
235. CHO2(36) + CH2OH(41) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.41532e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -82.55
S298 (cal/mol*K) = -7.56
G298 (kcal/mol) = -80.30
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(36)+CH2OH(41)=CH2O(6)+HCOOH(7) 3.415318e+13 0.000 0.000
236. HOCO(37) + CH3O(40) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -77.81
S298 (cal/mol*K) = -2.95
G298 (kcal/mol) = -76.93
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HOCO(37)+CH3O(40)=CH2O(6)+HCOOH(7) 5.430000e+14 0.000 0.000
237. CHO2(36) + CH3O(40) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.8+8.0+8.2
Arrhenius(A=(2940.1,'m^3/(mol*s)'), n=1.39667, Ea=(-3.47621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -91.25
S298 (cal/mol*K) = -3.85
G298 (kcal/mol) = -90.10
! Template reaction: Disproportionation ! Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation CHO2(36)+CH3O(40)=CH2O(6)+HCOOH(7) 2.940105e+09 1.397 -0.831
238. S(120) ⇔ CH2O(6) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+6.0+7.9+8.9
Arrhenius(A=(9.89742e+17,'s^-1'), n=-1.73308, Ea=(130.953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = -27.26
S298 (cal/mol*K) = 36.27
G298 (kcal/mol) = -38.07
! Template reaction: Retroene ! Flux pairs: S(120), CH2O(6); S(120), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(120)=CH2O(6)+HCOOH(7) 9.897420e+17 -1.733 31.299
239. C2H4O3(90) ⇔ CH2O(6) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.4+1.2+4.6+6.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(213.371,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = 13.91
S298 (cal/mol*K) = 36.97
G298 (kcal/mol) = 2.90
! Template reaction: Retroene ! Flux pairs: C2H4O3(90), CH2O(6); C2H4O3(90), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C2H4O3(90)=CH2O(6)+HCOOH(7) 3.299140e+17 -1.733 50.997
240. CH2OH(41) + CH2OH(41) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 60 CH3O-2 + CH3O <=> CH4O + CH2O in Disproportionation/training This reaction matched rate rule [C_rad/H2/O;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -66.85
S298 (cal/mol*K) = -6.73
G298 (kcal/mol) = -64.84
! Template reaction: Disproportionation ! Flux pairs: CH2OH(41), CH3OH(8); CH2OH(41), CH2O(6); ! Matched reaction 60 CH3O-2 + CH3O <=> CH4O + CH2O in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;O_Csrad] ! family: Disproportionation CH2OH(41)+CH2OH(41)=CH2O(6)+CH3OH(8) 4.820000e+12 0.000 0.000
241. CH3O(40) + CH2OH(41) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training This reaction matched rate rule [O_rad/NonDeC;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = -74.65
! Template reaction: Disproportionation ! Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training ! This reaction matched rate rule [O_rad/NonDeC;O_Csrad] ! family: Disproportionation CH3O(40)+CH2OH(41)=CH2O(6)+CH3OH(8) 2.410000e+13 0.000 0.000 DUPLICATE
242. CH3O(40) + CH2OH(41) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training This reaction matched rate rule [C_rad/H2/O;Cmethyl_Orad] family: Disproportionation""")
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = -74.65
! Template reaction: Disproportionation ! Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;Cmethyl_Orad] ! family: Disproportionation CH3O(40)+CH2OH(41)=CH2O(6)+CH3OH(8) 2.410000e+13 0.000 0.000 DUPLICATE
243. CH3O(40) + CH3O(40) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -84.25
S298 (cal/mol*K) = 0.69
G298 (kcal/mol) = -84.46
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(40)+CH3O(40)=CH2O(6)+CH3OH(8) 7.230000e+13 0.000 0.000
244. S(121) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.42
S298 (cal/mol*K) = 23.78
G298 (kcal/mol) = -89.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(121), HCOOCH3(9); S(121), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(121)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
245. S(122) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.38
S298 (cal/mol*K) = 32.27
G298 (kcal/mol) = -92.00
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(122), HCOOCH3(9); S(122), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(122)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
246. S(123) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.55
S298 (cal/mol*K) = 25.34
G298 (kcal/mol) = -90.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(123), HCOOCH3(9); S(123), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(123)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
247. S(124) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -132.63
S298 (cal/mol*K) = 31.46
G298 (kcal/mol) = -142.01
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(124), HCOOCH3(9); S(124), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(124)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
248. CH2O(6) + HCOOCH3(9) ⇔ S(125) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 69.90
S298 (cal/mol*K) = -41.94
G298 (kcal/mol) = 82.40
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(125); CH2O(6), S(125); ! Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOCH3(9)=S(125) 2.319000e-01 3.416 77.107
249. CH2O(6) + HCOOCH3(9) ⇔ S(126) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 19.78
S298 (cal/mol*K) = -43.34
G298 (kcal/mol) = 32.70
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(126); CH2O(6), S(126); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOCH3(9)=S(126) 2.319000e-01 3.416 77.107
250. HCO(34) + C2H5O2(67) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -78.11
S298 (cal/mol*K) = -4.58
G298 (kcal/mol) = -76.74
! Template reaction: Disproportionation ! Flux pairs: HCO(34), HCOOCH3(9); C2H5O2(67), CH2O(6); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation HCO(34)+C2H5O2(67)=CH2O(6)+HCOOCH3(9) 1.810000e+14 0.000 0.000
251. HCO(34) + C2H5O2(68) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.76
S298 (cal/mol*K) = -5.14
G298 (kcal/mol) = -85.23
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(34)+C2H5O2(68)=CH2O(6)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
252. CH2OH(41) + C2H3O2(45) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -70.80
S298 (cal/mol*K) = -7.07
G298 (kcal/mol) = -68.69
! Template reaction: Disproportionation ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(41)+C2H3O2(45)=CH2O(6)+HCOOCH3(9) 4.820000e+12 0.000 0.000
253. CH2OH(41) + CH3OCO(46) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -70.44
S298 (cal/mol*K) = -7.45
G298 (kcal/mol) = -68.22
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2OH(41)+CH3OCO(46)=CH2O(6)+HCOOCH3(9) 1.810000e+14 0.000 0.000
254. CH3O(40) + C2H3O2(45) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -79.50
S298 (cal/mol*K) = -3.36
G298 (kcal/mol) = -78.50
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(40)+C2H3O2(45)=CH2O(6)+HCOOCH3(9) 8.670000e+12 0.000 0.000
255. CH3O(40) + CH3OCO(46) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -79.14
S298 (cal/mol*K) = -3.74
G298 (kcal/mol) = -78.03
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(40)+CH3OCO(46)=CH2O(6)+HCOOCH3(9) 5.430000e+14 0.000 0.000
257. OH*(12) + CH2O(6) ⇔ CH3O2X(49) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(231.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 228.0 to 231.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.50
S298 (cal/mol*K) = -31.47
G298 (kcal/mol) = 63.88
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), CH3O2X(49); OH*(12), CH3O2X(49); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 228.0 to 231.3 kJ/mol to match endothermicity of reaction. OH*(12)+CH2O(6)=CH3O2X(49) 5.000e-02 0.000 55.293 STICK
258. HCO*(16) + CH2O(6) ⇔ SX(127) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(104.114,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 103.1 to 104.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.64
S298 (cal/mol*K) = -39.55
G298 (kcal/mol) = 36.43
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(127); HCO*(16), SX(127); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 103.1 to 104.1 kJ/mol to match endothermicity of reaction. HCO*(16)+CH2O(6)=SX(127) 5.000e-02 0.000 24.884 STICK
259. HCO*(16) + CH2O(6) ⇔ SX(59) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -1.94
S298 (cal/mol*K) = -40.01
G298 (kcal/mol) = 9.98
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(59); HCO*(16), SX(59); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCO*(16)+CH2O(6)=SX(59) 5.000e-02 0.000 17.462 STICK
260. HCOO*(17) + CH2O(6) ⇔ SX(128) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 4.38
S298 (cal/mol*K) = -25.48
G298 (kcal/mol) = 11.97
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(128); HCOO*(17), SX(128); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+CH2O(6)=SX(128) 5.000e-02 0.000 17.462 STICK
261. HCOO*(17) + CH2O(6) ⇔ SX(129) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(201.211,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 198.2 to 201.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.37
S298 (cal/mol*K) = -24.63
G298 (kcal/mol) = 54.70
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(129); HCOO*(17), SX(129); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 198.2 to 201.2 kJ/mol to match endothermicity of reaction. HCOO*(17)+CH2O(6)=SX(129) 5.000e-02 0.000 48.091 STICK
262. COOH*(18) + CH2O(6) ⇔ SX(130) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.09
S298 (cal/mol*K) = -38.44
G298 (kcal/mol) = 24.55
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(130); COOH*(18), SX(130); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+CH2O(6)=SX(130) 5.000e-02 0.000 17.462 STICK
263. COOH*(18) + CH2O(6) ⇔ SX(131) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -8.64
S298 (cal/mol*K) = -42.28
G298 (kcal/mol) = 3.96
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(131); COOH*(18), SX(131); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+CH2O(6)=SX(131) 5.000e-02 0.000 17.462 STICK
264. CH2O(6) + CH3O*(21) ⇔ SX(132) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -5.66
S298 (cal/mol*K) = -28.18
G298 (kcal/mol) = 2.74
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(132); CH3O*(21), SX(132); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3O*(21)=SX(132) 5.000e-02 0.000 17.462 STICK
265. CH2O(6) + CH3O*(21) ⇔ SX(133) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(237.899,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 235.5 to 237.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.28
S298 (cal/mol*K) = -29.77
G298 (kcal/mol) = 65.15
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(133); CH3O*(21), SX(133); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 235.5 to 237.9 kJ/mol to match endothermicity of reaction. CH2O(6)+CH3O*(21)=SX(133) 5.000e-02 0.000 56.859 STICK
266. CH2O(6) + CH3O2*(22) ⇔ SX(134) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -13.83
S298 (cal/mol*K) = -38.83
G298 (kcal/mol) = -2.26
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(134); CH3O2*(22), SX(134); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3O2*(22)=SX(134) 5.000e-02 0.000 17.462 STICK
267. CH2O(6) + CH3O2*(22) ⇔ SX(135) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(197.736,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 192.9 to 197.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.11
S298 (cal/mol*K) = -36.85
G298 (kcal/mol) = 57.09
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(135); CH3O2*(22), SX(135); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 192.9 to 197.7 kJ/mol to match endothermicity of reaction. CH2O(6)+CH3O2*(22)=SX(135) 5.000e-02 0.000 47.260 STICK
268. S(136) ⇔ HCOOH(7) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -98.47
S298 (cal/mol*K) = 20.22
G298 (kcal/mol) = -104.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(136), HCOOH(7); S(136), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(136)=HCOOH(7)+HCOOH(7) 5.000000e+12 0.000 0.000
269. S(137) ⇔ HCOOH(7) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.14
S298 (cal/mol*K) = 22.61
G298 (kcal/mol) = -107.88
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(137), HCOOH(7); S(137), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(137)=HCOOH(7)+HCOOH(7) 5.000000e+12 0.000 0.000
270. S(138) ⇔ HCOOH(7) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -149.88
S298 (cal/mol*K) = 26.33
G298 (kcal/mol) = -157.73
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(138), HCOOH(7); S(138), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(138)=HCOOH(7)+HCOOH(7) 5.000000e+12 0.000 0.000
271. HCOOH(7) + HCOOH(7) ⇔ S(139) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.6-15.6-8.7-5.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(362.647,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO Ea raised from 359.7 to 362.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 85.96
S298 (cal/mol*K) = -39.76
G298 (kcal/mol) = 97.81
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(139); HCOOH(7), S(139); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO ! Ea raised from 359.7 to 362.6 kJ/mol to match endothermicity of reaction. HCOOH(7)+HCOOH(7)=S(139) 1.159500e-01 3.416 86.675
272. HCOOH(7) + HCOOH(7) ⇔ S(140) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 38.54
S298 (cal/mol*K) = -37.81
G298 (kcal/mol) = 49.81
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(140); HCOOH(7), S(140); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO HCOOH(7)+HCOOH(7)=S(140) 1.159500e-01 3.416 77.107
273. HOCO(37) + CH3O2(66) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -90.07
S298 (cal/mol*K) = -8.11
G298 (kcal/mol) = -87.65
! Template reaction: Disproportionation ! Flux pairs: HOCO(37), HCOOH(7); CH3O2(66), HCOOH(7); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(37)+CH3O2(66)=HCOOH(7)+HCOOH(7) 3.620000e+14 0.000 0.000
274. HOCO(37) + HOCH2O(48) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.54
S298 (cal/mol*K) = -5.64
G298 (kcal/mol) = -94.86
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(37)+HOCH2O(48)=HCOOH(7)+HCOOH(7) 8.573997e+11 0.200 -0.100
275. CHO2(36) + CH3O2(66) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.83064e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -103.51
S298 (cal/mol*K) = -9.01
G298 (kcal/mol) = -100.82
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(36)+CH3O2(66)=HCOOH(7)+HCOOH(7) 6.830637e+13 0.000 0.000
276. CHO2(36) + HOCH2O(48) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -109.98
S298 (cal/mol*K) = -6.54
G298 (kcal/mol) = -108.04
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(36)+HOCH2O(48)=HCOOH(7)+HCOOH(7) 9.640000e+13 0.000 0.000
277. S(141) ⇔ HCOOH(7) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+7.4+8.8+9.5
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(100.884,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -46.04
S298 (cal/mol*K) = 37.56
G298 (kcal/mol) = -57.23
! Template reaction: Retroene ! Flux pairs: S(141), HCOOH(7); S(141), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(141)=HCOOH(7)+HCOOH(7) 6.598280e+17 -1.733 24.112
278. S(142) ⇔ HCOOH(7) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+3.7+6.3+7.6
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(171.338,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -5.65
S298 (cal/mol*K) = 30.67
G298 (kcal/mol) = -14.80
! Template reaction: Retroene ! Flux pairs: S(142), HCOOH(7); S(142), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(142)=HCOOH(7)+HCOOH(7) 6.598280e+17 -1.733 40.951
279. CH2OH(41) + CH3O2(66) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.64e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -87.81
S298 (cal/mol*K) = -8.18
G298 (kcal/mol) = -85.37
! Template reaction: Disproportionation ! Flux pairs: CH2OH(41), CH3OH(8); CH3O2(66), HCOOH(7); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(41)+CH3O2(66)=HCOOH(7)+CH3OH(8) 9.640000e+12 0.000 0.000
280. CH3O(40) + CH3O2(66) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.51
S298 (cal/mol*K) = -4.47
G298 (kcal/mol) = -95.18
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(40)+CH3O2(66)=HCOOH(7)+CH3OH(8) 4.820000e+13 0.000 0.000
281. CH2OH(41) + HOCH2O(48) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.28
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = -92.58
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(41)+HOCH2O(48)=HCOOH(7)+CH3OH(8) 9.640000e+11 0.000 0.000
282. CH3O(40) + HOCH2O(48) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.98
S298 (cal/mol*K) = -2.00
G298 (kcal/mol) = -102.39
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(40)+HOCH2O(48)=HCOOH(7)+CH3OH(8) 4.820000e+13 0.000 0.000
283. S(143) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -99.28
S298 (cal/mol*K) = 20.83
G298 (kcal/mol) = -105.49
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(143), HCOOCH3(9); S(143), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(143)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
284. S(144) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.95
S298 (cal/mol*K) = 24.60
G298 (kcal/mol) = -109.28
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(144), HCOOCH3(9); S(144), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(144)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
285. S(145) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.95
S298 (cal/mol*K) = 24.60
G298 (kcal/mol) = -109.28
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(145), HCOOCH3(9); S(145), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(145)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
286. S(146) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -150.69
S298 (cal/mol*K) = 28.31
G298 (kcal/mol) = -159.13
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(146), HCOOCH3(9); S(146), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(146)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
287. HCOOH(7) + HCOOCH3(9) ⇔ S(147) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.6-15.5-8.5-4.9
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(365.657,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO Ea raised from 363.0 to 365.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 86.77
S298 (cal/mol*K) = -40.37
G298 (kcal/mol) = 98.80
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(147); HCOOH(7), S(147); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO ! Ea raised from 363.0 to 365.7 kJ/mol to match endothermicity of reaction. HCOOH(7)+HCOOCH3(9)=S(147) 2.319000e-01 3.416 87.394
288. HCOOH(7) + HCOOCH3(9) ⇔ S(148) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 39.35
S298 (cal/mol*K) = -37.05
G298 (kcal/mol) = 50.39
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(148); HCOOH(7), S(148); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO HCOOH(7)+HCOOCH3(9)=S(148) 2.319000e-01 3.416 77.107
289. HOCO(37) + C2H5O2(67) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -88.44
S298 (cal/mol*K) = -5.31
G298 (kcal/mol) = -86.85
! Template reaction: Disproportionation ! Flux pairs: HOCO(37), HCOOCH3(9); C2H5O2(67), HCOOH(7); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation HOCO(37)+C2H5O2(67)=HCOOH(7)+HCOOCH3(9) 1.810000e+14 0.000 0.000
290. HOCO(37) + C2H5O2(68) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.09
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = -95.34
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(37)+C2H5O2(68)=HCOOH(7)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
291. CHO2(36) + C2H5O2(67) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.41532e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -101.88
S298 (cal/mol*K) = -6.21
G298 (kcal/mol) = -100.03
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(36)+C2H5O2(67)=HCOOH(7)+HCOOCH3(9) 3.415318e+13 0.000 0.000
292. CHO2(36) + C2H5O2(68) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -110.53
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = -108.51
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(36)+C2H5O2(68)=HCOOH(7)+HCOOCH3(9) 9.640000e+13 0.000 0.000
293. CH3O2(66) + C2H3O2(45) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.64e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -91.76
S298 (cal/mol*K) = -8.52
G298 (kcal/mol) = -89.22
! Template reaction: Disproportionation ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(66)+C2H3O2(45)=HCOOH(7)+HCOOCH3(9) 9.640000e+12 0.000 0.000
294. CH3O2(66) + CH3OCO(46) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -91.40
S298 (cal/mol*K) = -8.90
G298 (kcal/mol) = -88.75
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(66)+CH3OCO(46)=HCOOH(7)+HCOOCH3(9) 3.620000e+14 0.000 0.000
295. HOCH2O(48) + C2H3O2(45) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.23
S298 (cal/mol*K) = -6.05
G298 (kcal/mol) = -96.43
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(48)+C2H3O2(45)=HCOOH(7)+HCOOCH3(9) 9.640000e+11 0.000 0.000
296. HOCH2O(48) + CH3OCO(46) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.87
S298 (cal/mol*K) = -6.43
G298 (kcal/mol) = -95.96
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(48)+CH3OCO(46)=HCOOH(7)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
297. S(149) ⇔ HCOOH(7) + HCOOCH3(9) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+7.4+8.8+9.5
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(99.6903,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -46.85
S298 (cal/mol*K) = 39.54
G298 (kcal/mol) = -58.64
! Template reaction: Retroene ! Flux pairs: S(149), HCOOCH3(9); S(149), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(149)=HCOOH(7)+HCOOCH3(9) 6.598280e+17 -1.733 23.827
298. S(150) ⇔ HCOOH(7) + HCOOCH3(9) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+3.5+6.1+7.4
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(169.709,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -6.47
S298 (cal/mol*K) = 31.28
G298 (kcal/mol) = -15.79
! Template reaction: Retroene ! Flux pairs: S(150), HCOOCH3(9); S(150), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(150)=HCOOH(7)+HCOOCH3(9) 3.299140e+17 -1.733 40.561
299. H*(10) + HCOOH(7) ⇔ CH3O2X(50) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 16.21
S298 (cal/mol*K) = -26.35
G298 (kcal/mol) = 24.06
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), CH3O2X(50); H*(10), CH3O2X(50); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+HCOOH(7)=CH3O2X(50) 5.000e-02 0.000 17.462 STICK
300. OH*(12) + HCOOH(7) ⇔ SX(151) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 7.27
S298 (cal/mol*K) = -24.23
G298 (kcal/mol) = 14.49
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(151); OH*(12), SX(151); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOH(7)=SX(151) 5.000e-02 0.000 17.462 STICK
301. OH*(12) + HCOOH(7) ⇔ SX(152) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(304.292,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 72.73
S298 (cal/mol*K) = -24.66
G298 (kcal/mol) = 80.08
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(152); OH*(12), SX(152); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOH(7)=SX(152) 5.000e-02 0.000 72.728 STICK
302. HCO*(16) + HCOOH(7) ⇔ SX(153) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(110.71,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 110.3 to 110.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.36
S298 (cal/mol*K) = -25.63
G298 (kcal/mol) = 34.00
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(153); HCO*(16), SX(153); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 110.3 to 110.7 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOH(7)=SX(153) 5.000e-02 0.000 26.460 STICK
303. HCO*(16) + HCOOH(7) ⇔ SX(154) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.5615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 73.1 to 73.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.28
S298 (cal/mol*K) = -30.66
G298 (kcal/mol) = 26.41
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(154); HCO*(16), SX(154); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 73.1 to 73.6 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOH(7)=SX(154) 5.000e-02 0.000 17.582 STICK
304. HCOO*(17) + HCOOH(7) ⇔ SX(155) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(100.849,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 100.2 to 100.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.95
S298 (cal/mol*K) = -17.80
G298 (kcal/mol) = 29.25
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(155); HCOO*(17), SX(155); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 100.2 to 100.8 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOH(7)=SX(155) 5.000e-02 0.000 24.103 STICK
305. HCOO*(17) + HCOOH(7) ⇔ SX(156) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(274.085,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 273.7 to 274.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 65.42
S298 (cal/mol*K) = -21.48
G298 (kcal/mol) = 71.83
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(156); HCOO*(17), SX(156); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 273.7 to 274.1 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOH(7)=SX(156) 5.000e-02 0.000 65.508 STICK
306. COOH*(18) + HCOOH(7) ⇔ SX(157) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 12.18
S298 (cal/mol*K) = -27.31
G298 (kcal/mol) = 20.32
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(157); COOH*(18), SX(157); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOH(7)=SX(157) 5.000e-02 0.000 17.462 STICK
307. COOH*(18) + HCOOH(7) ⇔ SX(158) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 10.03
S298 (cal/mol*K) = -32.20
G298 (kcal/mol) = 19.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(158); COOH*(18), SX(158); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOH(7)=SX(158) 5.000e-02 0.000 17.462 STICK
308. HCOOH(7) + CH3O*(21) ⇔ SX(159) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.74
S298 (cal/mol*K) = -22.82
G298 (kcal/mol) = 20.54
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(159); CH3O*(21), SX(159); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O*(21)=SX(159) 5.000e-02 0.000 17.462 STICK
309. HCOOH(7) + CH3O*(21) ⇔ SX(160) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(301.99,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 72.18
S298 (cal/mol*K) = -25.37
G298 (kcal/mol) = 79.74
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(160); CH3O*(21), SX(160); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O*(21)=SX(160) 5.000e-02 0.000 72.177 STICK
310. HCOOH(7) + CH3O2*(22) ⇔ SX(161) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 5.74
S298 (cal/mol*K) = -31.15
G298 (kcal/mol) = 15.02
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(161); CH3O2*(22), SX(161); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O2*(22)=SX(161) 5.000e-02 0.000 17.462 STICK
311. HCOOH(7) + CH3O2*(22) ⇔ SX(162) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(270.609,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 268.5 to 270.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.17
S298 (cal/mol*K) = -33.71
G298 (kcal/mol) = 74.21
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(162); CH3O2*(22), SX(162); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 268.5 to 270.6 kJ/mol to match endothermicity of reaction. HCOOH(7)+CH3O2*(22)=SX(162) 5.000e-02 0.000 64.677 STICK
312. CH2OH(41) + C2H5O2(67) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -86.18
S298 (cal/mol*K) = -5.38
G298 (kcal/mol) = -84.57
! Template reaction: Disproportionation ! Flux pairs: CH2OH(41), CH3OH(8); C2H5O2(67), HCOOCH3(9); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(41)+C2H5O2(67)=CH3OH(8)+HCOOCH3(9) 4.820000e+12 0.000 0.000
313. CH2OH(41) + C2H5O2(68) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.83
S298 (cal/mol*K) = -5.94
G298 (kcal/mol) = -93.06
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(41)+C2H5O2(68)=CH3OH(8)+HCOOCH3(9) 9.640000e+11 0.000 0.000
314. CH3O(40) + C2H5O2(67) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -94.88
S298 (cal/mol*K) = -1.67
G298 (kcal/mol) = -94.38
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH3O(40)+C2H5O2(67)=CH3OH(8)+HCOOCH3(9) 2.410000e+13 0.000 0.000
315. CH3O(40) + C2H5O2(68) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -103.53
S298 (cal/mol*K) = -2.23
G298 (kcal/mol) = -102.86
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(40)+C2H5O2(68)=CH3OH(8)+HCOOCH3(9) 4.820000e+13 0.000 0.000
316. S(163) ⇔ HCOOCH3(9) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -100.09
S298 (cal/mol*K) = 24.19
G298 (kcal/mol) = -107.30
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(163), HCOOCH3(9); S(163), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(163)=HCOOCH3(9)+HCOOCH3(9) 5.000000e+12 0.000 0.000
317. S(164) ⇔ HCOOCH3(9) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -102.76
S298 (cal/mol*K) = 26.59
G298 (kcal/mol) = -110.68
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(164), HCOOCH3(9); S(164), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(164)=HCOOCH3(9)+HCOOCH3(9) 5.000000e+12 0.000 0.000
318. S(165) ⇔ HCOOCH3(9) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -151.50
S298 (cal/mol*K) = 30.30
G298 (kcal/mol) = -160.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(165), HCOOCH3(9); S(165), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(165)=HCOOCH3(9)+HCOOCH3(9) 5.000000e+12 0.000 0.000
319. HCOOCH3(9) + HCOOCH3(9) ⇔ S(166) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.2-15.9-8.9-5.3
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(368.667,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO Ea raised from 366.4 to 368.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 87.58
S298 (cal/mol*K) = -43.73
G298 (kcal/mol) = 100.61
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(166); HCOOCH3(9), S(166); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO ! Ea raised from 366.4 to 368.7 kJ/mol to match endothermicity of reaction. HCOOCH3(9)+HCOOCH3(9)=S(166) 1.159500e-01 3.416 88.113
320. HCOOCH3(9) + HCOOCH3(9) ⇔ S(167) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 40.16
S298 (cal/mol*K) = -41.79
G298 (kcal/mol) = 52.61
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(167); HCOOCH3(9), S(167); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO HCOOCH3(9)+HCOOCH3(9)=S(167) 1.159500e-01 3.416 77.107
321. C2H3O2(45) + C2H5O2(67) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -90.12
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = -88.42
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(45), HCOOCH3(9); C2H5O2(67), HCOOCH3(9); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H3O2(45)+C2H5O2(67)=HCOOCH3(9)+HCOOCH3(9) 4.820000e+12 0.000 0.000
322. C2H3O2(45) + C2H5O2(68) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.77
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -96.90
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O2(45)+C2H5O2(68)=HCOOCH3(9)+HCOOCH3(9) 9.640000e+11 0.000 0.000
323. CH3OCO(46) + C2H5O2(67) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -89.77
S298 (cal/mol*K) = -6.10
G298 (kcal/mol) = -87.95
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH3OCO(46)+C2H5O2(67)=HCOOCH3(9)+HCOOCH3(9) 1.810000e+14 0.000 0.000
324. CH3OCO(46) + C2H5O2(68) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.42
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -96.43
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3OCO(46)+C2H5O2(68)=HCOOCH3(9)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
325. H*(10) + HCOOCH3(9) ⇔ SX(132) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.53
S298 (cal/mol*K) = -29.76
G298 (kcal/mol) = 22.40
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(132); H*(10), SX(132); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+HCOOCH3(9)=SX(132) 5.000e-02 0.000 17.462 STICK
326. H*(10) + HCOOCH3(9) ⇔ SX(168) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 14.57
S298 (cal/mol*K) = -29.16
G298 (kcal/mol) = 23.26
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(168); H*(10), SX(168); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+HCOOCH3(9)=SX(168) 5.000e-02 0.000 17.462 STICK
327. OH*(12) + HCOOCH3(9) ⇔ SX(159) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 8.08
S298 (cal/mol*K) = -24.84
G298 (kcal/mol) = 15.48
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(159); OH*(12), SX(159); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOCH3(9)=SX(159) 5.000e-02 0.000 17.462 STICK
328. OH*(12) + HCOOCH3(9) ⇔ SX(169) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(299.287,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 71.53
S298 (cal/mol*K) = -28.83
G298 (kcal/mol) = 80.12
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(169); OH*(12), SX(169); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOCH3(9)=SX(169) 5.000e-02 0.000 71.531 STICK
329. HCO*(16) + HCOOCH3(9) ⇔ SX(170) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(113.72,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 113.7 to 113.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.17
S298 (cal/mol*K) = -27.62
G298 (kcal/mol) = 35.40
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(170); HCO*(16), SX(170); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 113.7 to 113.7 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOCH3(9)=SX(170) 5.000e-02 0.000 27.180 STICK
330. HCO*(16) + HCOOCH3(9) ⇔ SX(171) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(76.5713,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 75.7 to 76.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.09
S298 (cal/mol*K) = -32.65
G298 (kcal/mol) = 27.82
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(171); HCO*(16), SX(171); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 75.7 to 76.6 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOCH3(9)=SX(171) 5.000e-02 0.000 18.301 STICK
331. HCOO*(17) + HCOOCH3(9) ⇔ SX(172) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(103.859,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 103.6 to 103.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.76
S298 (cal/mol*K) = -19.79
G298 (kcal/mol) = 30.66
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(172); HCOO*(17), SX(172); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 103.6 to 103.9 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOCH3(9)=SX(172) 5.000e-02 0.000 24.823 STICK
332. HCOO*(17) + HCOOCH3(9) ⇔ SX(173) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(277.121,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 66.23
S298 (cal/mol*K) = -23.47
G298 (kcal/mol) = 73.23
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(173); HCOO*(17), SX(173); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+HCOOCH3(9)=SX(173) 5.000e-02 0.000 66.233 STICK
333. COOH*(18) + HCOOCH3(9) ⇔ SX(174) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 12.99
S298 (cal/mol*K) = -29.29
G298 (kcal/mol) = 21.72
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(174); COOH*(18), SX(174); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOCH3(9)=SX(174) 5.000e-02 0.000 17.462 STICK
334. COOH*(18) + HCOOCH3(9) ⇔ SX(175) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 10.84
S298 (cal/mol*K) = -34.19
G298 (kcal/mol) = 21.03
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(175); COOH*(18), SX(175); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOCH3(9)=SX(175) 5.000e-02 0.000 17.462 STICK
335. CH3O*(21) + HCOOCH3(9) ⇔ SX(176) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 14.55
S298 (cal/mol*K) = -26.18
G298 (kcal/mol) = 22.36
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(176); CH3O*(21), SX(176); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O*(21)+HCOOCH3(9)=SX(176) 5.000e-02 0.000 17.462 STICK
336. CH3O*(21) + HCOOCH3(9) ⇔ SX(177) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(305.381,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 72.99
S298 (cal/mol*K) = -27.36
G298 (kcal/mol) = 81.14
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(177); CH3O*(21), SX(177); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O*(21)+HCOOCH3(9)=SX(177) 5.000e-02 0.000 72.988 STICK
337. CH3O2*(22) + HCOOCH3(9) ⇔ SX(178) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 6.55
S298 (cal/mol*K) = -33.14
G298 (kcal/mol) = 16.42
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(178); CH3O2*(22), SX(178); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O2*(22)+HCOOCH3(9)=SX(178) 5.000e-02 0.000 17.462 STICK
338. CH3O2*(22) + HCOOCH3(9) ⇔ SX(179) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(273.619,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 271.9 to 273.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.98
S298 (cal/mol*K) = -35.70
G298 (kcal/mol) = 75.62
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(179); CH3O2*(22), SX(179); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 271.9 to 273.6 kJ/mol to match endothermicity of reaction. CH3O2*(22)+HCOOCH3(9)=SX(179) 5.000e-02 0.000 65.397 STICK
344. H*(10) + CO*(14) ⇔ X(1) + CHOX(180) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+10.3+12.7+13.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(137.618,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;H-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 22.05
S298 (cal/mol*K) = -0.20
G298 (kcal/mol) = 22.11
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), CHOX(180); CO*(14), CHOX(180); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;H-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta H*(10)+CO*(14)=X(1)+CHOX(180) 3.048000e+21 0.000 32.891
346. H*(10) + HCO*(16) ⇔ X(1) + CH2OX(56) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+10.8+13.0+14.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(127.514,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;H-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 17.58
S298 (cal/mol*K) = -3.71
G298 (kcal/mol) = 18.68
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), CH2OX(56); HCO*(16), CH2OX(56); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;H-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta H*(10)+HCO*(16)=X(1)+CH2OX(56) 3.048000e+21 0.000 30.477
354. H*(10) + COOH*(18) ⇔ X(1) + SX(181) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.0+6.7+10.3+12.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(205.517,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;H-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 49.12
S298 (cal/mol*K) = -6.19
G298 (kcal/mol) = 50.96
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), SX(181); COOH*(18), SX(181); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;H-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta H*(10)+COOH*(18)=X(1)+SX(181) 3.048000e+21 0.000 49.120
362. H*(10) + HCOOH*(19) ⇔ X(1) + CH3O2X(50) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C=O;H*] for rate rule [2R-C=O;H*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 22.19
S298 (cal/mol*K) = 6.79
G298 (kcal/mol) = 20.16
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: H*(10), CH3O2X(50); HCOOH*(19), CH3O2X(50); ! Estimated using template [C=O;H*] for rate rule [2R-C=O;H*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW H*(10)+HCOOH*(19)=X(1)+CH3O2X(50) 3.125000e+24 -0.475 28.011
370. X(1) + X(1) + CH4O2(183) ⇔ H*(10) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(42.3493,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 42.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.03
S298 (cal/mol*K) = -31.72
G298 (kcal/mol) = 19.49
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O2(183), H*(10); CH4O2(183), CH3O2*(22); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 42.3 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH4O2(183)=H*(10)+CH3O2*(22) 1.600e-02 0.000 10.122 STICK
371. X(1) + SX(184) ⇔ H*(10) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 12.43
S298 (cal/mol*K) = -24.80
G298 (kcal/mol) = 19.82
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(184), CH3O2*(22); SX(184), H*(10); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(184)=H*(10)+CH3O2*(22) 5.996619e+21 0.000 18.140 DUPLICATE
372. X(1) + SX(184) ⇔ H*(10) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+12.8+14.4+15.2
SurfaceArrhenius(A=(7.34e+17,'m^2/(mol*s)'), n=-0.086, Ea=(92.9,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 29 used for O-H;VacantSite Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 12.43
S298 (cal/mol*K) = -24.80
G298 (kcal/mol) = 19.82
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(184), H*(10); SX(184), CH3O2*(22); ! From training reaction 29 used for O-H;VacantSite ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(184)=H*(10)+CH3O2*(22) 7.340000e+21 -0.086 22.204 DUPLICATE
379. O2X2(185) ⇔ O*(11) + O*(11) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -49.19
S298 (cal/mol*K) = -1.94
G298 (kcal/mol) = -48.61
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: O2X2(185), O*(11); O2X2(185), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation O2X2(185)=O*(11)+O*(11) 8.960000e+10 0.422 0.000
380. X(1) + O2(S)(186) ⇔ O*(11) + O*(11) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+12.3+13.7+14.3
SurfaceArrhenius(A=(9.28e+19,'m^2/(mol*s)'), n=-1, Ea=(89.3,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -114.43
S298 (cal/mol*K) = -19.83
G298 (kcal/mol) = -108.53
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: O2(S)(186), O*(11); O2(S)(186), O*(11); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW X(1)+O2(S)(186)=O*(11)+O*(11) 9.280000e+23 -1.000 21.343
381. X(1) + HO2X(187) ⇔ O*(11) + OH*(12) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -50.09
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = -48.21
! Template reaction: Surface_Dissociation ! Flux pairs: HO2X(187), OH*(12); HO2X(187), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+HO2X(187)=O*(11)+OH*(12) 2.250000e+20 0.188 7.075
383. O*(11) + H2O*(13) ⇔ H*(10) + HO2X(187) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.9+5.1+10.1+12.6
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(287.531,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 68.72
S298 (cal/mol*K) = -6.48
G298 (kcal/mol) = 70.65
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+H2O*(13)=H*(10)+HO2X(187) 4.782614e+24 -0.188 68.722
387. X(1) + CHO3X(188) ⇔ O*(11) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -112.65
S298 (cal/mol*K) = -12.16
G298 (kcal/mol) = -109.03
! Template reaction: Surface_Dissociation ! Flux pairs: CHO3X(188), HCOO*(17); CHO3X(188), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHO3X(188)=O*(11)+HCOO*(17) 2.250000e+20 0.188 7.075
388. HO2X(187) + CO*(14) ⇔ O*(11) + COOH*(18) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -55.41
S298 (cal/mol*K) = -0.26
G298 (kcal/mol) = -55.34
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(187), COOH*(18); CO*(14), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(187)+CO*(14)=O*(11)+COOH*(18) 1.390000e+21 0.101 4.541
390. X(1) + CHO3X(98) ⇔ O*(11) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -5.71
S298 (cal/mol*K) = -4.09
G298 (kcal/mol) = -4.49
! Template reaction: Surface_Dissociation ! Flux pairs: CHO3X(98), COOH*(18); CHO3X(98), O*(11); ! Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation X(1)+CHO3X(98)=O*(11)+COOH*(18) 2.250000e+20 0.188 7.075
393. O*(11) + HCOOH*(19) ⇔ HO2X(187) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.7+6.1+10.6+12.9
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(263.535,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 62.99
S298 (cal/mol*K) = 5.50
G298 (kcal/mol) = 61.35
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+HCOOH*(19)=HO2X(187)+HCO*(16) 1.405000e+24 -0.101 62.986
395. O*(11) + HCOOH*(19) ⇔ H*(10) + CHO3X(98) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.02
S298 (cal/mol*K) = 2.78
G298 (kcal/mol) = 8.19
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+HCOOH*(19)=H*(10)+CHO3X(98) 2.391307e+24 -0.188 37.177
396. O*(11) + HCOOH*(19) ⇔ H*(10) + CHO3X(188) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.3-4.8+3.4+7.5
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(470.694,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 112.50
S298 (cal/mol*K) = 1.14
G298 (kcal/mol) = 112.16
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+HCOOH*(19)=H*(10)+CHO3X(188) 2.391307e+24 -0.188 112.499
399. X(1) + SX(189) ⇔ O*(11) + CH3O*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -89.73
S298 (cal/mol*K) = -8.59
G298 (kcal/mol) = -87.17
! Template reaction: Surface_Dissociation ! Flux pairs: SX(189), CH3O*(21); SX(189), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(189)=O*(11)+CH3O*(21) 2.250000e+20 0.188 7.075
400. HO2X(187) + CH2O*(20) ⇔ O*(11) + CH3O2*(22) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -49.47
S298 (cal/mol*K) = -17.29
G298 (kcal/mol) = -44.32
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HO2X(187)+CH2O*(20)=O*(11)+CH3O2*(22) 1.845000e+20 0.000 0.000
402. X(1) + SX(190) ⇔ O*(11) + CH3O2*(22) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -84.28
S298 (cal/mol*K) = -2.20
G298 (kcal/mol) = -83.63
! Template reaction: Surface_Dissociation ! Flux pairs: SX(190), CH3O2*(22); SX(190), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(190)=O*(11)+CH3O2*(22) 2.250000e+20 0.188 7.075
405. O*(11) + CH3OH*(23) ⇔ HO2X(187) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.9+4.9+9.9+12.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(285.197,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 68.16
S298 (cal/mol*K) = 0.61
G298 (kcal/mol) = 67.98
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+CH3OH*(23)=HO2X(187)+CH3X(57) 1.405000e+24 -0.101 68.164
407. O*(11) + CH3OH*(23) ⇔ H*(10) + SX(189) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.4-2.8+4.7+8.4
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(433.089,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 103.51
S298 (cal/mol*K) = -2.46
G298 (kcal/mol) = 104.24
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+CH3OH*(23)=H*(10)+SX(189) 2.391307e+24 -0.188 103.511
408. X(1) + X(1) + H2O2(31) ⇔ OH*(12) + OH*(12) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -51.05
S298 (cal/mol*K) = -38.38
G298 (kcal/mol) = -39.62
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: H2O2(31), OH*(12); H2O2(31), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+H2O2(31)=OH*(12)+OH*(12) 1.600e-02 0.000 0.000 STICK
409. X(1) + H2O2X(191) ⇔ OH*(12) + OH*(12) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -36.11
S298 (cal/mol*K) = -10.63
G298 (kcal/mol) = -32.95
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: H2O2X(191), OH*(12); H2O2X(191), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+H2O2X(191)=OH*(12)+OH*(12) 5.996619e+21 0.000 18.140
410. H*(10) + H2O2X(191) ⇔ OH*(12) + H2O*(13) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [HO-OH;Abstracting] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -114.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -54.74
S298 (cal/mol*K) = 2.17
G298 (kcal/mol) = -55.39
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [HO-OH;Abstracting] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -114.5 to 0.0 kJ/mol. H*(10)+H2O2X(191)=OH*(12)+H2O*(13) 2.000000e+17 0.000 0.000
411. OH*(12) + CO*(14) ⇔ X(1) + CHO2X(192) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.1+0.2+6.0+8.8
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(330.943,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta Ea raised from 330.4 to 330.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 78.98
S298 (cal/mol*K) = -6.47
G298 (kcal/mol) = 80.90
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), CHO2X(192); CO*(14), CHO2X(192); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta ! Ea raised from 330.4 to 330.9 kJ/mol to match endothermicity of reaction. OH*(12)+CO*(14)=X(1)+CHO2X(192) 3.048000e+21 0.000 79.097
412. OH*(12) + CO2*(15) ⇔ X(1) + CHO3X(98) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;HO*] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 7.10
S298 (cal/mol*K) = -5.16
G298 (kcal/mol) = 8.64
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), CHO3X(98); CO2*(15), CHO3X(98); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;HO*] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW OH*(12)+CO2*(15)=X(1)+CHO3X(98) 6.250000e+24 -0.475 28.011
413. OH*(12) + CO2*(15) ⇔ X(1) + CHO3X(99) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.8+1.2+7.2+10.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(347.384,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;HO*] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 83.03
S298 (cal/mol*K) = -3.16
G298 (kcal/mol) = 83.97
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), CHO3X(99); CO2*(15), CHO3X(99); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;HO*] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW OH*(12)+CO2*(15)=X(1)+CHO3X(99) 6.250000e+24 -0.475 83.027
415. OH*(12) + HCO*(16) ⇔ X(1) + SX(193) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.9-4.7+2.7+6.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(424.551,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 424.2 to 424.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 101.39
S298 (cal/mol*K) = -4.84
G298 (kcal/mol) = 102.83
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(193); HCO*(16), SX(193); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 424.2 to 424.6 kJ/mol to match endothermicity of reaction. OH*(12)+HCO*(16)=X(1)+SX(193) 3.048000e+21 0.000 101.470
418. X(1) + X(1) + CH2O3(194) ⇔ OH*(12) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -66.81
S298 (cal/mol*K) = -44.12
G298 (kcal/mol) = -53.66
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O3(194), HCOO*(17); CH2O3(194), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH2O3(194)=OH*(12)+HCOO*(17) 1.600e-02 0.000 0.000 STICK
419. X(1) + SX(195) ⇔ OH*(12) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -60.83
S298 (cal/mol*K) = -10.98
G298 (kcal/mol) = -57.56
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(195), HCOO*(17); SX(195), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(195)=OH*(12)+HCOO*(17) 5.996619e+21 0.000 18.140
421. H2O2X(191) + CO*(14) ⇔ OH*(12) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [HO-OH;*=C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -41.43
S298 (cal/mol*K) = -4.56
G298 (kcal/mol) = -40.07
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [HO-OH;*=C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O2X(191)+CO*(14)=OH*(12)+COOH*(18) 8.140000e+24 -0.274 52.199
422. X(1) + X(1) + CH2O3(196) ⇔ OH*(12) + COOH*(18) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(58.9076,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 58.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.81
S298 (cal/mol*K) = -31.10
G298 (kcal/mol) = 23.08
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O3(196), COOH*(18); CH2O3(196), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 58.9 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH2O3(196)=OH*(12)+COOH*(18) 1.600e-02 0.000 14.079 STICK
423. OH*(12) + COOH*(18) ⇔ X(1) + SX(197) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.7-5.6+2.1+5.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(442.002,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 105.64
S298 (cal/mol*K) = -4.50
G298 (kcal/mol) = 106.98
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(197); COOH*(18), SX(197); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta OH*(12)+COOH*(18)=X(1)+SX(197) 3.048000e+21 0.000 105.641
424. X(1) + SX(198) ⇔ OH*(12) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+13.7+15.2+15.9
SurfaceArrhenius(A=(1.19932e+18,'m^2/(mol*s)'), n=0.000333333, Ea=(83.8436,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW Ea raised from 82.8 to 83.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.79
S298 (cal/mol*K) = 2.04
G298 (kcal/mol) = 19.19
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(198), COOH*(18); SX(198), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW ! Ea raised from 82.8 to 83.8 kJ/mol to match endothermicity of reaction. X(1)+SX(198)=OH*(12)+COOH*(18) 1.199324e+22 0.000 20.039
427. H2O2X(191) + HCO*(16) ⇔ OH*(12) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [HO-OH;*C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -102.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -49.01
S298 (cal/mol*K) = -9.81
G298 (kcal/mol) = -46.08
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [HO-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -102.5 to 0.0 kJ/mol. H2O2X(191)+HCO*(16)=OH*(12)+HCOOH*(19) 2.000000e+17 0.000 0.000
429. OH*(12) + HCOOH*(19) ⇔ H*(10) + SX(198) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O-H] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -34.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -16.48
S298 (cal/mol*K) = -3.34
G298 (kcal/mol) = -15.48
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -34.5 to 0.0 kJ/mol. OH*(12)+HCOOH*(19)=H*(10)+SX(198) 1.000000e+17 0.000 0.000
430. H*(10) + SX(195) ⇔ OH*(12) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -126.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -60.67
S298 (cal/mol*K) = 0.04
G298 (kcal/mol) = -60.69
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -126.9 to 0.0 kJ/mol. H*(10)+SX(195)=OH*(12)+HCOOH*(19) 1.000000e+17 0.000 0.000
431. OH*(12) + HCOOH*(19) ⇔ X(1) + SX(151) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;HO*] Euclidian distance = 2.8284271247461903 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 13.25
S298 (cal/mol*K) = 8.91
G298 (kcal/mol) = 10.59
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), SX(151); HCOOH*(19), SX(151); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;HO*] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Addition_Single_vdW OH*(12)+HCOOH*(19)=X(1)+SX(151) 3.125000e+24 -0.475 28.011
432. OH*(12) + HCOOH*(19) ⇔ X(1) + SX(152) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.2+1.9+7.5+10.3
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(329.312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;HO*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 78.71
S298 (cal/mol*K) = 8.48
G298 (kcal/mol) = 76.18
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), SX(152); HCOOH*(19), SX(152); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;HO*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW OH*(12)+HCOOH*(19)=X(1)+SX(152) 3.125000e+24 -0.475 78.708
433. OH*(12) + HCOOH*(19) ⇔ O*(11) + CH3O2X(50) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+12.2+13.5+14.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(78.5191,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 18.77
S298 (cal/mol*K) = 2.37
G298 (kcal/mol) = 18.06
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW OH*(12)+HCOOH*(19)=O*(11)+CH3O2X(50) 1.845000e+20 0.000 18.767
435. OH*(12) + CH2O*(20) ⇔ X(1) + CH3O2X(49) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.1+4.4+9.2+11.6
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(280.552,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;HO*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 280.3 to 280.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.99
S298 (cal/mol*K) = -12.01
G298 (kcal/mol) = 70.56
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), CH3O2X(49); CH2O*(20), CH3O2X(49); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;HO*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 280.3 to 280.6 kJ/mol to match endothermicity of reaction. OH*(12)+CH2O*(20)=X(1)+CH3O2X(49) 3.125000e+24 -0.475 67.054
439. X(1) + X(1) + CH4O2(199) ⇔ OH*(12) + CH3O*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -53.75
S298 (cal/mol*K) = -37.98
G298 (kcal/mol) = -42.43
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O2(199), CH3O*(21); CH4O2(199), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH4O2(199)=OH*(12)+CH3O*(21) 1.600e-02 0.000 0.000 STICK
440. X(1) + SX(200) ⇔ OH*(12) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -51.35
S298 (cal/mol*K) = -31.06
G298 (kcal/mol) = -42.10
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(200), CH3O*(21); SX(200), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(200)=OH*(12)+CH3O*(21) 5.996619e+21 0.000 18.140
442. O*(11) + SX(184) ⇔ OH*(12) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.85
S298 (cal/mol*K) = -20.39
G298 (kcal/mol) = 21.93
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(184)=OH*(12)+CH3O2*(22) 8.140000e+24 -0.274 52.199 DUPLICATE
443. O*(11) + SX(184) ⇔ OH*(12) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 34 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.85
S298 (cal/mol*K) = -20.39
G298 (kcal/mol) = 21.93
! Template reaction: Surface_Abstraction_vdW ! From training reaction 34 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(184)=OH*(12)+CH3O2*(22) 8.140000e+24 -0.274 52.199 DUPLICATE
444. X(1) + X(1) + CH4O3(201) ⇔ OH*(12) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -46.49
S298 (cal/mol*K) = -33.41
G298 (kcal/mol) = -36.53
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O3(201), CH3O2*(22); CH4O3(201), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH4O3(201)=OH*(12)+CH3O2*(22) 1.600e-02 0.000 0.000 STICK
445. X(1) + SX(202) ⇔ OH*(12) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -44.09
S298 (cal/mol*K) = -26.49
G298 (kcal/mol) = -36.19
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(202), CH3O2*(22); SX(202), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(202)=OH*(12)+CH3O2*(22) 5.996619e+21 0.000 18.140
446. H2O2X(191) + CH2O*(20) ⇔ OH*(12) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;HO-OH] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -35.49
S298 (cal/mol*K) = -21.59
G298 (kcal/mol) = -29.06
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;HO-OH] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O2X(191)+CH2O*(20)=OH*(12)+CH3O2*(22) 2.000000e+17 0.000 0.000
449. H2O2X(191) + CH3X(57) ⇔ OH*(12) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [HO-OH;*C-3R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -113.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -54.18
S298 (cal/mol*K) = -4.92
G298 (kcal/mol) = -52.72
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [HO-OH;*C-3R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -113.4 to 0.0 kJ/mol. H2O2X(191)+CH3X(57)=OH*(12)+CH3OH*(23) 2.000000e+17 0.000 0.000
451. OH*(12) + CH3OH*(23) ⇔ H*(10) + SX(184) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+13.0+13.1+13.2
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(9.80325,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from 6.9 to 9.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.28
S298 (cal/mol*K) = 20.37
G298 (kcal/mol) = -2.79
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 6.9 to 9.8 kJ/mol to match endothermicity of reaction. OH*(12)+CH3OH*(23)=H*(10)+SX(184) 3.000000e+17 0.000 2.343
452. H*(10) + SX(200) ⇔ OH*(12) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -136.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -65.13
S298 (cal/mol*K) = -20.02
G298 (kcal/mol) = -59.17
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -136.3 to 0.0 kJ/mol. H*(10)+SX(200)=OH*(12)+CH3OH*(23) 1.000000e+17 0.000 0.000
453. H2O*(13) + CO2*(15) ⇔ H*(10) + CHO3X(98) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+8.1+9.9+10.8
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(105.997,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 106.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.73
S298 (cal/mol*K) = -17.97
G298 (kcal/mol) = 31.08
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 106.0 kJ/mol to match endothermicity of reaction. H2O*(13)+CO2*(15)=H*(10)+CHO3X(98) 4.000000e+17 0.000 25.334
454. H2O*(13) + CO2*(15) ⇔ H*(10) + CHO3X(99) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.4-8.4-1.1+2.6
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(421.366,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 421.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 101.65
S298 (cal/mol*K) = -15.97
G298 (kcal/mol) = 106.41
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 421.4 kJ/mol to match endothermicity of reaction. H2O*(13)+CO2*(15)=H*(10)+CHO3X(99) 4.000000e+17 0.000 100.709
455. H*(10) + SX(195) ⇔ H2O*(13) + HCOO*(17) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -166.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -79.45
S298 (cal/mol*K) = 1.83
G298 (kcal/mol) = -80.00
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -166.2 to 0.0 kJ/mol. H*(10)+SX(195)=H2O*(13)+HCOO*(17) 1.000000e+17 0.000 0.000
456. H*(10) + SX(198) ⇔ H2O*(13) + COOH*(18) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.6+13.0+13.1+13.1
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(6.66794,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from 2.4 to 6.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.17
S298 (cal/mol*K) = 14.84
G298 (kcal/mol) = -3.26
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 2.4 to 6.7 kJ/mol to match endothermicity of reaction. H*(10)+SX(198)=H2O*(13)+COOH*(18) 2.000000e+17 0.000 1.594
457. H2O*(13) + HCOOH*(19) ⇔ OH*(12) + CH3O2X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+4.6+7.5+8.9
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(167.373,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 167.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.81
S298 (cal/mol*K) = -6.02
G298 (kcal/mol) = 42.61
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 167.4 kJ/mol to match endothermicity of reaction. H2O*(13)+HCOOH*(19)=OH*(12)+CH3O2X(50) 2.000000e+17 0.000 40.003
458. H2O*(13) + HCOOH*(19) ⇔ H*(10) + SX(151) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+6.3+8.7+9.8
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(133.143,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 133.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.88
S298 (cal/mol*K) = -3.89
G298 (kcal/mol) = 33.04
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 133.1 kJ/mol to match endothermicity of reaction. H2O*(13)+HCOOH*(19)=H*(10)+SX(151) 2.000000e+17 0.000 31.822
459. H2O*(13) + HCOOH*(19) ⇔ H*(10) + SX(152) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.1-7.9-0.8+2.7
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(405.575,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 405.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 97.33
S298 (cal/mol*K) = -4.33
G298 (kcal/mol) = 98.62
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 405.6 kJ/mol to match endothermicity of reaction. H2O*(13)+HCOOH*(19)=H*(10)+SX(152) 2.000000e+17 0.000 96.935
461. H2O*(13) + CH2O*(20) ⇔ H*(10) + CH3O2X(49) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.1-5.4+0.8+4.0
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(357.728,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 357.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 85.61
S298 (cal/mol*K) = -24.81
G298 (kcal/mol) = 93.01
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 357.7 kJ/mol to match endothermicity of reaction. H2O*(13)+CH2O*(20)=H*(10)+CH3O2X(49) 2.000000e+17 0.000 85.499
462. H*(10) + SX(200) ⇔ H2O*(13) + CH3O*(21) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -146.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -69.98
S298 (cal/mol*K) = -18.26
G298 (kcal/mol) = -64.54
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -146.4 to 0.0 kJ/mol. H*(10)+SX(200)=H2O*(13)+CH3O*(21) 1.000000e+17 0.000 0.000
463. OH*(12) + SX(184) ⇔ H2O*(13) + CH3O2*(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -13.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.19
S298 (cal/mol*K) = -12.00
G298 (kcal/mol) = -2.62
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -13.0 to 0.0 kJ/mol. OH*(12)+SX(184)=H2O*(13)+CH3O2*(22) 2.000000e+17 0.000 0.000
464. H*(10) + SX(202) ⇔ H2O*(13) + CH3O2*(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -131.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -62.72
S298 (cal/mol*K) = -13.69
G298 (kcal/mol) = -58.64
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -131.2 to 0.0 kJ/mol. H*(10)+SX(202)=H2O*(13)+CH3O2*(22) 1.000000e+17 0.000 0.000
465. X(1) + X(1) + C2O2(203) ⇔ CO*(14) + CO*(14) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -105.22
S298 (cal/mol*K) = -72.20
G298 (kcal/mol) = -83.71
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: C2O2(203), CO*(14); C2O2(203), CO*(14); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double X(1)+X(1)+C2O2(203)=CO*(14)+CO*(14) 1.000e-02 0.000 10.000 STICK
466. SX(204) ⇔ CO*(14) + CO*(14) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -93.69
S298 (cal/mol*K) = -1.29
G298 (kcal/mol) = -93.31
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(204), CO*(14); SX(204), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(204)=CO*(14)+CO*(14) 8.960000e+10 0.422 0.000
467. X(1) + C2O2X(205) ⇔ CO*(14) + CO*(14) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+12.3+13.7+14.3
SurfaceArrhenius(A=(9.28e+19,'m^2/(mol*s)'), n=-1, Ea=(89.3,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -111.69
S298 (cal/mol*K) = -49.67
G298 (kcal/mol) = -96.89
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: C2O2X(205), CO*(14); C2O2X(205), CO*(14); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW X(1)+C2O2X(205)=CO*(14)+CO*(14) 9.280000e+23 -1.000 21.343
468. X(1) + SX(206) ⇔ CO*(14) + HCO*(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -42.15
S298 (cal/mol*K) = -4.29
G298 (kcal/mol) = -40.88
! Template reaction: Surface_Dissociation ! Flux pairs: SX(206), HCO*(16); SX(206), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(206)=CO*(14)+HCO*(16) 7.359755e+22 -0.106 6.489
469. CO*(14) + HCO*(16) ⇔ X(1) + SX(207) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -55.4-18.9-6.8-0.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(697.263,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 166.65
S298 (cal/mol*K) = -40.94
G298 (kcal/mol) = 178.85
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(207); CO*(14), SX(207); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+HCO*(16)=X(1)+SX(207) 3.048000e+21 0.000 166.650
470. O*(11) + SX(206) ⇔ CO*(14) + HCOO*(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -51.78
S298 (cal/mol*K) = -10.07
G298 (kcal/mol) = -48.78
! Template reaction: Surface_Abstraction ! Flux pairs: SX(206), HCOO*(17); O*(11), CO*(14); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(206)=CO*(14)+HCOO*(17) 5.296934e+21 -0.037 14.364
472. X(1) + SX(101) ⇔ CO*(14) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -42.58
S298 (cal/mol*K) = -21.28
G298 (kcal/mol) = -36.24
! Template reaction: Surface_Dissociation ! Flux pairs: SX(101), HCOO*(17); SX(101), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(101)=CO*(14)+HCOO*(17) 1.460000e+24 -0.213 12.978
473. CO*(14) + HCOO*(17) ⇔ X(1) + SX(208) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.7-0.1+5.7+8.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(337.219,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 80.60
S298 (cal/mol*K) = 17.60
G298 (kcal/mol) = 75.35
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(208); CO*(14), SX(208); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+HCOO*(17)=X(1)+SX(208) 3.048000e+21 0.000 80.597
475. X(1) + SX(209) ⇔ CO*(14) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -32.31
S298 (cal/mol*K) = -3.87
G298 (kcal/mol) = -31.16
! Template reaction: Surface_Dissociation ! Flux pairs: SX(209), COOH*(18); SX(209), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(209)=CO*(14)+COOH*(18) 7.359755e+22 -0.106 6.489
476. CO*(14) + COOH*(18) ⇔ X(1) + SX(210) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -59.5-21.0-8.2-1.8
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(736.54,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 176.04
S298 (cal/mol*K) = -18.26
G298 (kcal/mol) = 181.48
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(210); CO*(14), SX(210); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+COOH*(18)=X(1)+SX(210) 3.048000e+21 0.000 176.037
477. CO*(14) + HCOOH*(19) ⇔ OH*(12) + SX(206) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+7.8+11.7+13.7
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(230.308,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C=R;*=C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 55.04
S298 (cal/mol*K) = 3.46
G298 (kcal/mol) = 54.01
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C=R;*=C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CO*(14)+HCOOH*(19)=OH*(12)+SX(206) 4.070000e+24 -0.274 55.045
481. CO*(14) + HCOOH*(19) ⇔ H*(10) + SX(209) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 35.62
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = 34.86
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CO*(14)+HCOOH*(19)=H*(10)+SX(209) 2.391307e+24 -0.188 37.177
482. CO*(14) + HCOOH*(19) ⇔ H*(10) + SX(101) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+10.5+13.6+15.1
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(178.478,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW Ea raised from 177.5 to 178.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 42.43
S298 (cal/mol*K) = 10.26
G298 (kcal/mol) = 39.37
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW ! Ea raised from 177.5 to 178.5 kJ/mol to match endothermicity of reaction. CO*(14)+HCOOH*(19)=H*(10)+SX(101) 2.391307e+24 -0.188 42.657
484. CO*(14) + CH2O*(20) ⇔ H*(10) + SX(206) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 36.70
S298 (cal/mol*K) = -10.65
G298 (kcal/mol) = 39.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+CH2O*(20)=H*(10)+SX(206) 4.782614e+24 -0.188 37.177
485. O*(11) + SX(211) ⇔ CO*(14) + CH3O*(21) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.97
S298 (cal/mol*K) = -4.74
G298 (kcal/mol) = -11.56
! Template reaction: Surface_Abstraction ! Flux pairs: SX(211), CH3O*(21); O*(11), CO*(14); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(211)=CO*(14)+CH3O*(21) 5.296934e+21 -0.037 14.364
487. X(1) + SX(60) ⇔ CO*(14) + CH3O*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -18.73
S298 (cal/mol*K) = -12.34
G298 (kcal/mol) = -15.05
! Template reaction: Surface_Dissociation ! Flux pairs: SX(60), CH3O*(21); SX(60), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(60)=CO*(14)+CH3O*(21) 1.460000e+24 -0.213 12.978
488. CO*(14) + CH3O*(21) ⇔ X(1) + SX(212) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.9+2.3+7.4+9.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(290.92,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 69.53
S298 (cal/mol*K) = 14.29
G298 (kcal/mol) = 65.27
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(21), SX(212); CO*(14), SX(212); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+CH3O*(21)=X(1)+SX(212) 3.048000e+21 0.000 69.532
489. O*(11) + SX(213) ⇔ CO*(14) + CH3O2*(22) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -13.46
S298 (cal/mol*K) = 3.49
G298 (kcal/mol) = -14.50
! Template reaction: Surface_Abstraction ! Flux pairs: SX(213), CH3O2*(22); O*(11), CO*(14); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(213)=CO*(14)+CH3O2*(22) 5.296934e+21 -0.037 14.364
492. X(1) + SX(214) ⇔ CO*(14) + CH3O2*(22) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -10.17
S298 (cal/mol*K) = -1.24
G298 (kcal/mol) = -9.80
! Template reaction: Surface_Dissociation ! Flux pairs: SX(214), CH3O2*(22); SX(214), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(214)=CO*(14)+CH3O2*(22) 1.460000e+24 -0.213 12.978
493. CO*(14) + CH3O2*(22) ⇔ X(1) + SX(215) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.6+3.9+8.4+10.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(259.597,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta Ea raised from 257.4 to 259.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 61.52
S298 (cal/mol*K) = 5.95
G298 (kcal/mol) = 59.75
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(22), SX(215); CO*(14), SX(215); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta ! Ea raised from 257.4 to 259.6 kJ/mol to match endothermicity of reaction. CO*(14)+CH3O2*(22)=X(1)+SX(215) 3.048000e+21 0.000 62.045
494. CO*(14) + CH3OH*(23) ⇔ OH*(12) + SX(211) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 30.17
S298 (cal/mol*K) = -1.88
G298 (kcal/mol) = 30.73
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(23)=OH*(12)+SX(211) 4.070000e+24 -0.274 52.199
498. CO*(14) + CH3OH*(23) ⇔ H*(10) + SX(213) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+12.2+14.8+16.2
SurfaceArrhenius(A=(7.17392e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 32.59
S298 (cal/mol*K) = -3.51
G298 (kcal/mol) = 33.64
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(23)=H*(10)+SX(213) 7.173922e+24 -0.188 37.177
499. CO*(14) + CH3OH*(23) ⇔ H*(10) + SX(60) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 32.51
S298 (cal/mol*K) = 1.29
G298 (kcal/mol) = 32.12
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(23)=H*(10)+SX(60) 2.391307e+24 -0.188 37.177
500. CO2*(15) + HCO*(16) ⇔ X(1) + SX(100) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+9.3+12.5+14.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(193.523,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 46.25
S298 (cal/mol*K) = -3.17
G298 (kcal/mol) = 47.20
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(100); CO2*(15), SX(100); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCO*(16)=X(1)+SX(100) 6.250000e+24 -0.475 46.253
501. CO2*(15) + HCO*(16) ⇔ X(1) + SX(101) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+10.7+13.5+14.9
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(165.971,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 39.67
S298 (cal/mol*K) = 0.18
G298 (kcal/mol) = 39.62
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(101); CO2*(15), SX(101); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCO*(16)=X(1)+SX(101) 6.250000e+24 -0.475 39.668
502. CO2*(15) + HCOO*(17) ⇔ X(1) + SX(102) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+11.3+13.9+15.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(155.308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 37.12
S298 (cal/mol*K) = 8.28
G298 (kcal/mol) = 34.65
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(102); CO2*(15), SX(102); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCOO*(17)=X(1)+SX(102) 6.250000e+24 -0.475 37.119
503. CO2*(15) + HCOO*(17) ⇔ X(1) + SX(103) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.3+7.0+11.0+13.0
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(237.051,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 56.66
S298 (cal/mol*K) = 1.54
G298 (kcal/mol) = 56.20
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(103); CO2*(15), SX(103); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCOO*(17)=X(1)+SX(103) 6.250000e+24 -0.475 56.657
504. CO2*(15) + HCOO*(17) ⇔ O*(11) + SX(100) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+4.4+8.4+10.5
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(233.799,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 55.88
S298 (cal/mol*K) = 2.61
G298 (kcal/mol) = 55.10
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+HCOO*(17)=O*(11)+SX(100) 3.690000e+20 0.000 55.879
505. CO2*(15) + HCOO*(17) ⇔ O*(11) + SX(101) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.0+5.8+9.4+11.2
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(206.247,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 49.29
S298 (cal/mol*K) = 5.96
G298 (kcal/mol) = 47.52
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+HCOO*(17)=O*(11)+SX(101) 3.690000e+20 0.000 49.294
506. CO2*(15) + COOH*(18) ⇔ X(1) + SX(104) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+12.0+14.4+15.5
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(141.399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 33.80
S298 (cal/mol*K) = -4.65
G298 (kcal/mol) = 35.18
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(104); CO2*(15), SX(104); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+COOH*(18)=X(1)+SX(104) 6.250000e+24 -0.475 33.795
507. CO2*(15) + COOH*(18) ⇔ X(1) + SX(105) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+12.3+14.6+15.7
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(135.647,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 32.42
S298 (cal/mol*K) = -1.37
G298 (kcal/mol) = 32.83
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(105); CO2*(15), SX(105); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+COOH*(18)=X(1)+SX(105) 6.250000e+24 -0.475 32.420
508. CO2*(15) + COOH*(18) ⇔ CO*(14) + CHO3X(98) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.1+13.3+14.4+14.9
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(62.3542,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 12.42
S298 (cal/mol*K) = -11.23
G298 (kcal/mol) = 15.77
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+COOH*(18)=CO*(14)+CHO3X(98) 3.690000e+20 0.000 14.903
509. CO2*(15) + COOH*(18) ⇔ CO*(14) + CHO3X(99) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-2.7+3.7+6.9
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(369.641,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 88.35
S298 (cal/mol*K) = -9.23
G298 (kcal/mol) = 91.10
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+COOH*(18)=CO*(14)+CHO3X(99) 3.690000e+20 0.000 88.346
510. CO2*(15) + HCOOH*(19) ⇔ OH*(12) + SX(100) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2+0.6+4.8+6.9
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(243.679,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-C=R] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 243.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.14
S298 (cal/mol*K) = -4.00
G298 (kcal/mol) = 60.34
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-C=R] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 243.7 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOOH*(19)=OH*(12)+SX(100) 2.000000e+17 0.000 58.241
512. CO2*(15) + HCOOH*(19) ⇔ HCO*(16) + CHO3X(98) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+9.0+10.4+11.2
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(82.0894,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 82.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.00
S298 (cal/mol*K) = -5.98
G298 (kcal/mol) = 21.78
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 82.1 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOOH*(19)=HCO*(16)+CHO3X(98) 2.000000e+17 0.000 19.620
514. CO2*(15) + HCOOH*(19) ⇔ H*(10) + SX(104) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.7+5.3+8.0+9.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(153.106,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 153.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.11
S298 (cal/mol*K) = -5.96
G298 (kcal/mol) = 38.89
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 153.1 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOOH*(19)=H*(10)+SX(104) 2.000000e+17 0.000 36.593
515. CO2*(15) + HCOOH*(19) ⇔ H*(10) + SX(102) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+5.3+7.9+9.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(154.071,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 154.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.97
S298 (cal/mol*K) = -2.75
G298 (kcal/mol) = 37.79
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 154.1 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOOH*(19)=H*(10)+SX(102) 2.000000e+17 0.000 36.824
516. CO2*(15) + HCOOH*(19) ⇔ OH*(12) + SX(101) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.4+1.9+5.7+7.6
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(217.5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-C=R] Euclidian distance = 5.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 217.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 52.56
S298 (cal/mol*K) = -0.65
G298 (kcal/mol) = 52.75
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-C=R] ! Euclidian distance = 5.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 217.5 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOOH*(19)=OH*(12)+SX(101) 2.000000e+17 0.000 51.984
518. CO2*(15) + HCOOH*(19) ⇔ HCO*(16) + CHO3X(99) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.2-7.5-0.5+2.9
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(397.459,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-OH] Euclidian distance = 5.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 397.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 95.92
S298 (cal/mol*K) = -3.99
G298 (kcal/mol) = 97.11
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-OH] ! Euclidian distance = 5.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 397.5 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOOH*(19)=HCO*(16)+CHO3X(99) 2.000000e+17 0.000 94.995
520. CO2*(15) + HCOOH*(19) ⇔ H*(10) + SX(105) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+5.5+8.1+9.4
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(148.611,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 148.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.73
S298 (cal/mol*K) = -2.67
G298 (kcal/mol) = 36.53
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 148.6 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOOH*(19)=H*(10)+SX(105) 2.000000e+17 0.000 35.519
521. CO2*(15) + HCOOH*(19) ⇔ H*(10) + SX(103) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.6+0.9+5.0+7.1
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(238.356,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 238.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.50
S298 (cal/mol*K) = -9.49
G298 (kcal/mol) = 59.33
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 238.4 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOOH*(19)=H*(10)+SX(103) 2.000000e+17 0.000 56.969
523. CO2*(15) + CH2O*(20) ⇔ H*(10) + SX(100) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+4.9+7.8+9.2
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(166.976,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 167.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.80
S298 (cal/mol*K) = -18.11
G298 (kcal/mol) = 46.19
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 167.0 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2O*(20)=H*(10)+SX(100) 4.000000e+17 0.000 39.908
525. CO2*(15) + CH2O*(20) ⇔ H*(10) + SX(101) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+6.2+8.7+9.9
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(140.796,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 140.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.21
S298 (cal/mol*K) = -14.76
G298 (kcal/mol) = 38.61
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 140.8 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2O*(20)=H*(10)+SX(101) 4.000000e+17 0.000 33.651
526. CO2*(15) + CH3O*(21) ⇔ X(1) + SX(106) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 12.72
S298 (cal/mol*K) = -3.43
G298 (kcal/mol) = 13.74
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(106); CO2*(15), SX(106); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3O*(21)=X(1)+SX(106) 6.250000e+24 -0.475 28.011
527. CO2*(15) + CH3O*(21) ⇔ X(1) + SX(107) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.2+5.5+10.0+12.3
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(265.311,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 63.41
S298 (cal/mol*K) = -2.35
G298 (kcal/mol) = 64.11
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(107); CO2*(15), SX(107); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3O*(21)=X(1)+SX(107) 6.250000e+24 -0.475 63.411
528. CO2*(15) + CH3O*(21) ⇔ O*(11) + SX(216) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+13.7+14.6+15.1
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(55.4339,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 8.48
S298 (cal/mol*K) = -6.91
G298 (kcal/mol) = 10.54
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3O*(21)=O*(11)+SX(216) 3.690000e+20 0.000 13.249
529. CO2*(15) + CH3O*(21) ⇔ O*(11) + SX(60) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+11.0+12.9+13.8
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(106.462,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 25.45
S298 (cal/mol*K) = -2.99
G298 (kcal/mol) = 26.33
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3O*(21)=O*(11)+SX(60) 3.690000e+20 0.000 25.445
530. CO2*(15) + CH3O2*(22) ⇔ X(1) + SX(108) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 4.71
S298 (cal/mol*K) = -11.77
G298 (kcal/mol) = 8.22
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(108); CO2*(15), SX(108); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3O2*(22)=X(1)+SX(108) 6.250000e+24 -0.475 28.011
531. CO2*(15) + CH3O2*(22) ⇔ X(1) + SX(109) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+7.2+11.2+13.1
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(233.531,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 231.8 to 233.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 55.40
S298 (cal/mol*K) = -10.69
G298 (kcal/mol) = 58.59
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(109); CO2*(15), SX(109); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 231.8 to 233.5 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O2*(22)=X(1)+SX(109) 6.250000e+24 -0.475 55.815
532. CO2*(15) + CH3O2*(22) ⇔ O*(11) + SX(217) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.9+13.7+14.7+15.2
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(54.0885,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 7.72
S298 (cal/mol*K) = -11.64
G298 (kcal/mol) = 11.19
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3O2*(22)=O*(11)+SX(217) 3.690000e+20 0.000 12.927
533. CO2*(15) + CH3O2*(22) ⇔ O*(11) + SX(214) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.1+12.8+14.1+14.7
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(71.6643,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 70.6 to 71.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.88
S298 (cal/mol*K) = -14.08
G298 (kcal/mol) = 21.08
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 70.6 to 71.7 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O2*(22)=O*(11)+SX(214) 3.690000e+20 0.000 17.128
534. CO2*(15) + CH3OH*(23) ⇔ OH*(12) + SX(216) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+7.9+9.7+10.6
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(102.808,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-C-3R] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 102.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.68
S298 (cal/mol*K) = -13.54
G298 (kcal/mol) = 29.72
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-C-3R] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 102.8 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(23)=OH*(12)+SX(216) 2.000000e+17 0.000 24.572
536. CO2*(15) + CH3OH*(23) ⇔ CHO3X(98) + CH3X(57) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+8.0+9.8+10.7
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(101.202,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 101.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.17
S298 (cal/mol*K) = -10.87
G298 (kcal/mol) = 28.41
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 101.2 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(23)=CHO3X(98)+CH3X(57) 2.000000e+17 0.000 24.188
538. CO2*(15) + CH3OH*(23) ⇔ H*(10) + SX(217) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+8.1+10.0+10.9
SurfaceArrhenius(A=(6e+13,'m^2/(mol*s)'), n=0, Ea=(109.018,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 109.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.85
S298 (cal/mol*K) = -11.65
G298 (kcal/mol) = 30.33
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 109.0 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(23)=H*(10)+SX(217) 6.000000e+17 0.000 26.056
539. CO2*(15) + CH3OH*(23) ⇔ H*(10) + SX(106) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+7.6+9.5+10.5
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(108.454,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 108.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.50
S298 (cal/mol*K) = -14.48
G298 (kcal/mol) = 30.81
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 108.5 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(23)=H*(10)+SX(106) 2.000000e+17 0.000 25.921
540. CO2*(15) + CH3OH*(23) ⇔ OH*(12) + SX(60) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+4.2+7.2+8.7
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(174.32,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-C-3R] Euclidian distance = 5.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 174.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 42.64
S298 (cal/mol*K) = -9.61
G298 (kcal/mol) = 45.51
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-C-3R] ! Euclidian distance = 5.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 174.3 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(23)=OH*(12)+SX(60) 2.000000e+17 0.000 41.664
542. CO2*(15) + CH3OH*(23) ⇔ CHO3X(99) + CH3X(57) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.2-8.5-1.2+2.4
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(416.571,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-OH] Euclidian distance = 5.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 416.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 101.10
S298 (cal/mol*K) = -8.88
G298 (kcal/mol) = 103.74
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-OH] ! Euclidian distance = 5.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 416.6 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(23)=CHO3X(99)+CH3X(57) 2.000000e+17 0.000 99.563
544. CO2*(15) + CH3OH*(23) ⇔ H*(10) + SX(214) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+6.0+8.6+9.9
SurfaceArrhenius(A=(6e+13,'m^2/(mol*s)'), n=0, Ea=(148.42,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 148.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.02
S298 (cal/mol*K) = -14.09
G298 (kcal/mol) = 40.22
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 148.4 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(23)=H*(10)+SX(214) 6.000000e+17 0.000 35.473
545. CO2*(15) + CH3OH*(23) ⇔ H*(10) + SX(107) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.2-3.4+2.1+4.9
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(320.487,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 320.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 77.19
S298 (cal/mol*K) = -13.40
G298 (kcal/mol) = 81.18
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 320.5 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(23)=H*(10)+SX(107) 2.000000e+17 0.000 76.598
546. X(1) + X(1) + C2H2O2(69) ⇔ HCO*(16) + HCO*(16) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -32.52
S298 (cal/mol*K) = -30.96
G298 (kcal/mol) = -23.30
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O2(69), HCO*(16); C2H2O2(69), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H2O2(69)=HCO*(16)+HCO*(16) 1.600e-02 0.000 0.000 STICK
547. HCO*(16) + HCO*(16) ⇔ X(1) + SX(218) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.1+1.2+6.6+9.3
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(311.912,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 74.55
S298 (cal/mol*K) = -3.89
G298 (kcal/mol) = 75.71
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(218); HCO*(16), SX(218); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+HCO*(16)=X(1)+SX(218) 3.048000e+21 0.000 74.549
548. X(1) + SX(219) ⇔ HCO*(16) + HCO*(16) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -39.83
S298 (cal/mol*K) = -10.05
G298 (kcal/mol) = -36.84
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(219), HCO*(16); SX(219), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(219)=HCO*(16)+HCO*(16) 5.996619e+21 0.000 18.140
549. O*(11) + SX(219) ⇔ HCO*(16) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -49.46
S298 (cal/mol*K) = -15.83
G298 (kcal/mol) = -44.74
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(219)=HCO*(16)+HCOO*(17) 2.810000e+24 -0.101 22.156
550. X(1) + X(1) + C2H2O3(70) ⇔ HCO*(16) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -23.45
S298 (cal/mol*K) = -46.08
G298 (kcal/mol) = -9.72
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O3(70), HCO*(16); C2H2O3(70), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H2O3(70)=HCO*(16)+HCOO*(17) 1.600e-02 0.000 0.000 STICK
551. HCO*(16) + HCOO*(17) ⇔ X(1) + SX(220) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.0-3.2+3.7+7.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(396.764,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 94.83
S298 (cal/mol*K) = 2.10
G298 (kcal/mol) = 94.20
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(220); HCO*(16), SX(220); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+HCOO*(17)=X(1)+SX(220) 3.048000e+21 0.000 94.829
552. X(1) + SX(221) ⇔ HCO*(16) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+14.1+15.4+16.1
SurfaceArrhenius(A=(1.19932e+18,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -17.47
S298 (cal/mol*K) = -12.94
G298 (kcal/mol) = -13.61
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(221), HCOO*(17); SX(221), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW X(1)+SX(221)=HCO*(16)+HCOO*(17) 1.199324e+22 0.000 18.140
555. X(1) + X(1) + C2H2O3(71) ⇔ HCO*(16) + COOH*(18) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -20.89
S298 (cal/mol*K) = -32.08
G298 (kcal/mol) = -11.33
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O3(71), COOH*(18); C2H2O3(71), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H2O3(71)=HCO*(16)+COOH*(18) 1.600e-02 0.000 0.000 STICK
556. HCO*(16) + COOH*(18) ⇔ X(1) + SX(222) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.1+2.7+7.6+10.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(282.823,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 67.60
S298 (cal/mol*K) = -5.67
G298 (kcal/mol) = 69.29
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(222); HCO*(16), SX(222); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+COOH*(18)=X(1)+SX(222) 3.048000e+21 0.000 67.596
557. HCO*(16) + COOH*(18) ⇔ X(1) + SX(223) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+6.5+10.2+12.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(210.001,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 50.19
S298 (cal/mol*K) = -10.49
G298 (kcal/mol) = 53.32
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(223); COOH*(18), SX(223); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+COOH*(18)=X(1)+SX(223) 3.048000e+21 0.000 50.191
558. X(1) + SX(224) ⇔ HCO*(16) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -28.20
S298 (cal/mol*K) = -11.17
G298 (kcal/mol) = -24.87
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(224), COOH*(18); SX(224), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(224)=HCO*(16)+COOH*(18) 5.996619e+21 0.000 18.140
559. OH*(12) + SX(219) ⇔ HCO*(16) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -110.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -52.73
S298 (cal/mol*K) = -9.22
G298 (kcal/mol) = -49.98
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -110.3 to 0.0 kJ/mol. OH*(12)+SX(219)=HCO*(16)+HCOOH*(19) 2.000000e+17 0.000 0.000
562. H*(10) + SX(224) ⇔ HCO*(16) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -65.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -31.51
S298 (cal/mol*K) = -9.86
G298 (kcal/mol) = -28.58
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -65.9 to 0.0 kJ/mol. H*(10)+SX(224)=HCO*(16)+HCOOH*(19) 1.000000e+17 0.000 0.000
563. H*(10) + SX(221) ⇔ HCO*(16) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -36.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.32
S298 (cal/mol*K) = -1.92
G298 (kcal/mol) = -16.74
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -36.2 to 0.0 kJ/mol. H*(10)+SX(221)=HCO*(16)+HCOOH*(19) 2.000000e+17 0.000 0.000
564. HCO*(16) + HCOOH*(19) ⇔ X(1) + SX(153) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+12.0+14.3+15.4
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(135.646,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 135.3 to 135.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.34
S298 (cal/mol*K) = 7.51
G298 (kcal/mol) = 30.10
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(153); HCOOH*(19), SX(153); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 135.3 to 135.6 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOH*(19)=X(1)+SX(153) 3.125000e+24 -0.475 32.420
565. HCO*(16) + HCOOH*(19) ⇔ X(1) + SX(154) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 23.26
S298 (cal/mol*K) = 2.48
G298 (kcal/mol) = 22.52
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(154); HCOOH*(19), SX(154); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW HCO*(16)+HCOOH*(19)=X(1)+SX(154) 3.125000e+24 -0.475 28.011
566. HCO*(16) + HCOOH*(19) ⇔ CO*(14) + CH3O2X(50) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.4+12.3+13.7+14.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(75.0078,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 17.93
S298 (cal/mol*K) = 0.23
G298 (kcal/mol) = 17.86
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Adsorption_Abstraction_vdW HCO*(16)+HCOOH*(19)=CO*(14)+CH3O2X(50) 1.845000e+20 0.000 17.927
567. H*(10) + SX(219) ⇔ HCO*(16) + CH2O*(20) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -71.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -34.38
S298 (cal/mol*K) = 4.89
G298 (kcal/mol) = -35.84
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -71.9 to 0.0 kJ/mol. H*(10)+SX(219)=HCO*(16)+CH2O*(20) 2.000000e+17 0.000 0.000
568. HCO*(16) + CH2O*(20) ⇔ X(1) + SX(127) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+11.0+13.6+14.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(155.351,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 37.13
S298 (cal/mol*K) = -20.09
G298 (kcal/mol) = 43.12
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(127); CH2O*(20), SX(127); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW HCO*(16)+CH2O*(20)=X(1)+SX(127) 3.125000e+24 -0.475 37.130
569. HCO*(16) + CH2O*(20) ⇔ X(1) + SX(59) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 10.54
S298 (cal/mol*K) = -20.55
G298 (kcal/mol) = 16.67
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(59); CH2O*(20), SX(59); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW HCO*(16)+CH2O*(20)=X(1)+SX(59) 3.125000e+24 -0.475 28.011
571. O*(11) + SX(225) ⇔ HCO*(16) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 0.35
S298 (cal/mol*K) = -26.38
G298 (kcal/mol) = 8.21
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(225)=HCO*(16)+CH3O*(21) 1.405000e+24 -0.101 22.156
572. HCO*(16) + CH3O*(21) ⇔ X(1) + SX(226) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.9-5.2+2.4+6.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(434.073,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 103.75
S298 (cal/mol*K) = -3.04
G298 (kcal/mol) = 104.65
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(21), SX(226); HCO*(16), SX(226); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+CH3O*(21)=X(1)+SX(226) 3.048000e+21 0.000 103.746
573. X(1) + SX(62) ⇔ HCO*(16) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -2.60
S298 (cal/mol*K) = -7.15
G298 (kcal/mol) = -0.47
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(62), CH3O*(21); SX(62), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(62)=HCO*(16)+CH3O*(21) 5.996619e+21 0.000 18.140
575. O*(11) + SX(227) ⇔ HCO*(16) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -6.80
S298 (cal/mol*K) = 4.14
G298 (kcal/mol) = -8.03
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(227)=HCO*(16)+CH3O2*(22) 1.405000e+24 -0.101 22.156
576. CO*(14) + SX(184) ⇔ HCO*(16) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C=R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 16.69
S298 (cal/mol*K) = -18.25
G298 (kcal/mol) = 22.13
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C=R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(184)=HCO*(16)+CH3O2*(22) 8.140000e+24 -0.274 52.199
577. X(1) + X(1) + C2H4O3(90) ⇔ HCO*(16) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(33.969,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 34.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 8.96
S298 (cal/mol*K) = -27.42
G298 (kcal/mol) = 17.13
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(90), HCO*(16); C2H4O3(90), CH3O2*(22); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 34.0 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H4O3(90)=HCO*(16)+CH3O2*(22) 8.000e-03 0.000 8.119 STICK
578. HCO*(16) + CH3O2*(22) ⇔ X(1) + SX(228) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.6-3.0+3.8+7.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(393.093,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 391.5 to 393.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.58
S298 (cal/mol*K) = -10.12
G298 (kcal/mol) = 96.59
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(22), SX(228); HCO*(16), SX(228); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 391.5 to 393.1 kJ/mol to match endothermicity of reaction. HCO*(16)+CH3O2*(22)=X(1)+SX(228) 3.048000e+21 0.000 93.951
579. X(1) + SX(229) ⇔ HCO*(16) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 11.36
S298 (cal/mol*K) = -20.50
G298 (kcal/mol) = 17.47
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(229), CH3O2*(22); SX(229), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(229)=HCO*(16)+CH3O2*(22) 5.996619e+21 0.000 18.140
582. OH*(12) + SX(225) ⇔ HCO*(16) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -35.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -16.85
S298 (cal/mol*K) = -19.75
G298 (kcal/mol) = -10.96
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -35.2 to 0.0 kJ/mol. OH*(12)+SX(225)=HCO*(16)+CH3OH*(23) 1.000000e+17 0.000 0.000
586. H*(10) + SX(227) ⇔ HCO*(16) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -54.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -25.94
S298 (cal/mol*K) = 4.15
G298 (kcal/mol) = -27.17
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -54.3 to 0.0 kJ/mol. H*(10)+SX(227)=HCO*(16)+CH3OH*(23) 1.000000e+17 0.000 0.000
587. H*(10) + SX(62) ⇔ HCO*(16) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -34.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -16.38
S298 (cal/mol*K) = 3.89
G298 (kcal/mol) = -17.54
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -34.3 to 0.0 kJ/mol. H*(10)+SX(62)=HCO*(16)+CH3OH*(23) 1.000000e+17 0.000 0.000
588. O*(11) + SX(221) ⇔ HCOO*(17) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -27.10
S298 (cal/mol*K) = -18.72
G298 (kcal/mol) = -21.52
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(221)=HCOO*(17)+HCOO*(17) 8.140000e+24 -0.274 52.199
589. X(1) + X(1) + C2H2O4(88) ⇔ HCOO*(17) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -40.44
S298 (cal/mol*K) = -48.82
G298 (kcal/mol) = -25.89
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O4(88), HCOO*(17); C2H2O4(88), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H2O4(88)=HCOO*(17)+HCOO*(17) 1.600e-02 0.000 0.000 STICK
590. X(1) + SX(230) ⇔ HCOO*(17) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -34.46
S298 (cal/mol*K) = -15.68
G298 (kcal/mol) = -29.79
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(230), HCOO*(17); SX(230), HCOO*(17); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(230)=HCOO*(17)+HCOO*(17) 5.996619e+21 0.000 18.140
591. CO*(14) + SX(195) ⇔ COOH*(18) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -66.15
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = -64.68
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(195)=COOH*(18)+HCOO*(17) 4.070000e+24 -0.274 52.199
592. O*(11) + SX(224) ⇔ COOH*(18) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -37.83
S298 (cal/mol*K) = -16.95
G298 (kcal/mol) = -32.77
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(224)=COOH*(18)+HCOO*(17) 1.405000e+24 -0.101 22.156
593. X(1) + X(1) + C2H2O4(89) ⇔ COOH*(18) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -16.20
S298 (cal/mol*K) = -45.92
G298 (kcal/mol) = -2.52
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O4(89), COOH*(18); C2H2O4(89), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H2O4(89)=COOH*(18)+HCOO*(17) 8.000e-03 0.000 0.000 STICK
594. COOH*(18) + HCOO*(17) ⇔ X(1) + SX(231) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.5-4.0+3.2+6.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(411.44,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 98.34
S298 (cal/mol*K) = -1.32
G298 (kcal/mol) = 98.73
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(231); COOH*(18), SX(231); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COOH*(18)+HCOO*(17)=X(1)+SX(231) 3.048000e+21 0.000 98.337
595. X(1) + SX(232) ⇔ COOH*(18) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -10.22
S298 (cal/mol*K) = -12.78
G298 (kcal/mol) = -6.41
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(232), COOH*(18); SX(232), HCOO*(17); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(232)=COOH*(18)+HCOO*(17) 5.996619e+21 0.000 18.140
598. OH*(12) + SX(221) ⇔ HCOO*(17) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -63.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -30.36
S298 (cal/mol*K) = -12.12
G298 (kcal/mol) = -26.75
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -63.5 to 0.0 kJ/mol. OH*(12)+SX(221)=HCOO*(17)+HCOOH*(19) 2.000000e+17 0.000 0.000
599. HCO*(16) + SX(195) ⇔ HCOO*(17) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -154.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -73.72
S298 (cal/mol*K) = -10.16
G298 (kcal/mol) = -70.69
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -154.2 to 0.0 kJ/mol. HCO*(16)+SX(195)=HCOO*(17)+HCOOH*(19) 1.000000e+17 0.000 0.000
601. H*(10) + SX(232) ⇔ HCOO*(17) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -28.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -13.54
S298 (cal/mol*K) = -11.47
G298 (kcal/mol) = -10.12
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -28.3 to 0.0 kJ/mol. H*(10)+SX(232)=HCOO*(17)+HCOOH*(19) 1.000000e+17 0.000 0.000
602. H*(10) + SX(230) ⇔ HCOO*(17) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -71.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -34.30
S298 (cal/mol*K) = -4.65
G298 (kcal/mol) = -32.92
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -71.8 to 0.0 kJ/mol. H*(10)+SX(230)=HCOO*(17)+HCOOH*(19) 2.000000e+17 0.000 0.000
603. HCOO*(17) + HCOOH*(19) ⇔ X(1) + SX(155) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+12.5+14.6+15.6
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(125.785,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 125.2 to 125.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.93
S298 (cal/mol*K) = 15.34
G298 (kcal/mol) = 25.36
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(155); HCOOH*(19), SX(155); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 125.2 to 125.8 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOH*(19)=X(1)+SX(155) 3.125000e+24 -0.475 30.063
604. HCOO*(17) + HCOOH*(19) ⇔ X(1) + SX(156) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.0+3.5+8.6+11.1
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(299.021,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 298.8 to 299.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 71.40
S298 (cal/mol*K) = 11.66
G298 (kcal/mol) = 67.93
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(156); HCOOH*(19), SX(156); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 298.8 to 299.0 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOH*(19)=X(1)+SX(156) 3.125000e+24 -0.475 71.468
605. HCOO*(17) + HCOOH*(19) ⇔ O*(11) + SX(153) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.1+7.1+10.2+11.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(175.595,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 41.97
S298 (cal/mol*K) = 13.29
G298 (kcal/mol) = 38.01
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HCOO*(17)+HCOOH*(19)=O*(11)+SX(153) 1.845000e+20 0.000 41.968
606. HCOO*(17) + HCOOH*(19) ⇔ O*(11) + SX(154) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+9.1+11.5+12.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(137.587,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 32.88
S298 (cal/mol*K) = 8.26
G298 (kcal/mol) = 30.42
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOO*(17)+HCOOH*(19)=O*(11)+SX(154) 1.845000e+20 0.000 32.884
607. H*(10) + SX(221) ⇔ HCOO*(17) + CH2O*(20) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -25.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.01
S298 (cal/mol*K) = 2.00
G298 (kcal/mol) = -12.61
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -25.1 to 0.0 kJ/mol. H*(10)+SX(221)=HCOO*(17)+CH2O*(20) 2.000000e+17 0.000 0.000
608. HCOO*(17) + CH2O*(20) ⇔ X(1) + SX(128) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 16.87
S298 (cal/mol*K) = -6.01
G298 (kcal/mol) = 18.66
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(128); CH2O*(20), SX(128); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW HCOO*(17)+CH2O*(20)=X(1)+SX(128) 3.125000e+24 -0.475 28.011
609. HCOO*(17) + CH2O*(20) ⇔ X(1) + SX(129) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.9+6.0+10.3+12.4
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(250.433,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 59.85
S298 (cal/mol*K) = -5.16
G298 (kcal/mol) = 61.39
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(129); CH2O*(20), SX(129); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW HCOO*(17)+CH2O*(20)=X(1)+SX(129) 3.125000e+24 -0.475 59.855
610. HCOO*(17) + CH2O*(20) ⇔ O*(11) + SX(127) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+6.0+9.5+11.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(195.626,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 46.76
S298 (cal/mol*K) = -14.30
G298 (kcal/mol) = 51.02
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HCOO*(17)+CH2O*(20)=O*(11)+SX(127) 1.845000e+20 0.000 46.756
611. HCOO*(17) + CH2O*(20) ⇔ O*(11) + SX(59) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+11.9+13.3+14.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(84.3958,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 20.17
S298 (cal/mol*K) = -14.76
G298 (kcal/mol) = 24.57
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOO*(17)+CH2O*(20)=O*(11)+SX(59) 1.845000e+20 0.000 20.171
612. O*(11) + SX(62) ⇔ HCOO*(17) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -12.23
S298 (cal/mol*K) = -12.94
G298 (kcal/mol) = -8.37
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(62)=HCOO*(17)+CH3O*(21) 4.070000e+24 -0.274 52.199 DUPLICATE
613. O*(11) + SX(62) ⇔ HCOO*(17) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -12.23
S298 (cal/mol*K) = -12.94
G298 (kcal/mol) = -8.37
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(62)=HCOO*(17)+CH3O*(21) 4.070000e+24 -0.274 52.199 DUPLICATE
614. X(1) + X(1) + S(120) ⇔ HCOO*(17) + CH3O*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -47.19
S298 (cal/mol*K) = -44.93
G298 (kcal/mol) = -33.80
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(120), CH3O*(21); S(120), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(120)=HCOO*(17)+CH3O*(21) 1.600e-02 0.000 0.000 STICK
615. X(1) + SX(233) ⇔ HCOO*(17) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -44.79
S298 (cal/mol*K) = -38.01
G298 (kcal/mol) = -33.46
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(233), CH3O*(21); SX(233), HCOO*(17); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(233)=HCOO*(17)+CH3O*(21) 5.996619e+21 0.000 18.140
617. O*(11) + SX(229) ⇔ HCOO*(17) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.73
S298 (cal/mol*K) = -26.28
G298 (kcal/mol) = 9.57
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(229)=HCOO*(17)+CH3O2*(22) 4.070000e+24 -0.274 52.199 DUPLICATE
618. O*(11) + SX(229) ⇔ HCOO*(17) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.73
S298 (cal/mol*K) = -26.28
G298 (kcal/mol) = 9.57
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(229)=HCOO*(17)+CH3O2*(22) 4.070000e+24 -0.274 52.199 DUPLICATE
619. X(1) + X(1) + S(141) ⇔ HCOO*(17) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -39.18
S298 (cal/mol*K) = -36.59
G298 (kcal/mol) = -28.28
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(141), CH3O2*(22); S(141), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(141)=HCOO*(17)+CH3O2*(22) 1.600e-02 0.000 0.000 STICK
620. X(1) + SX(234) ⇔ HCOO*(17) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -36.78
S298 (cal/mol*K) = -29.67
G298 (kcal/mol) = -27.94
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(234), CH3O2*(22); SX(234), HCOO*(17); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(234)=HCOO*(17)+CH3O2*(22) 5.996619e+21 0.000 18.140
621. CO2*(15) + SX(184) ⇔ HCOO*(17) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+10.5+11.5+12.0
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(59.5844,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 59.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.78
S298 (cal/mol*K) = -39.36
G298 (kcal/mol) = 25.51
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 59.6 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(184)=HCOO*(17)+CH3O2*(22) 4.000000e+17 0.000 14.241
622. CH2O*(20) + SX(195) ⇔ HCOO*(17) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -60.20
S298 (cal/mol*K) = -21.94
G298 (kcal/mol) = -53.67
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(195)=HCOO*(17)+CH3O2*(22) 1.000000e+17 0.000 0.000
624. OH*(12) + SX(62) ⇔ HCOO*(17) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -61.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -29.43
S298 (cal/mol*K) = -6.31
G298 (kcal/mol) = -27.55
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -61.6 to 0.0 kJ/mol. OH*(12)+SX(62)=HCOO*(17)+CH3OH*(23) 1.000000e+17 0.000 0.000
626. SX(195) + CH3X(57) ⇔ HCOO*(17) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -165.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -78.90
S298 (cal/mol*K) = -5.27
G298 (kcal/mol) = -77.33
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -165.1 to 0.0 kJ/mol. SX(195)+CH3X(57)=HCOO*(17)+CH3OH*(23) 1.000000e+17 0.000 0.000
628. H*(10) + SX(229) ⇔ HCOO*(17) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -36.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.40
S298 (cal/mol*K) = -26.27
G298 (kcal/mol) = -9.57
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -36.4 to 0.0 kJ/mol. H*(10)+SX(229)=HCOO*(17)+CH3OH*(23) 1.000000e+17 0.000 0.000
629. H*(10) + SX(233) ⇔ HCOO*(17) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -122.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -58.57
S298 (cal/mol*K) = -26.96
G298 (kcal/mol) = -50.54
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -122.5 to 0.0 kJ/mol. H*(10)+SX(233)=HCOO*(17)+CH3OH*(23) 1.000000e+17 0.000 0.000
630. CO*(14) + SX(198) ⇔ COOH*(18) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 14.48
S298 (cal/mol*K) = 8.11
G298 (kcal/mol) = 12.06
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(198)=COOH*(18)+COOH*(18) 2.810000e+24 -0.101 22.156
631. X(1) + X(1) + S(235) ⇔ COOH*(18) + COOH*(18) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -8.43
S298 (cal/mol*K) = -29.22
G298 (kcal/mol) = 0.28
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(235), COOH*(18); S(235), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(235)=COOH*(18)+COOH*(18) 1.600e-02 0.000 0.000 STICK
632. COOH*(18) + COOH*(18) ⇔ X(1) + SX(236) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.8+7.8+11.0+12.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(184.828,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 42.94
S298 (cal/mol*K) = -12.04
G298 (kcal/mol) = 46.53
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(236); COOH*(18), SX(236); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COOH*(18)+COOH*(18)=X(1)+SX(236) 3.048000e+21 0.000 44.175
633. X(1) + SX(237) ⇔ COOH*(18) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -2.45
S298 (cal/mol*K) = 3.92
G298 (kcal/mol) = -3.62
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(237), COOH*(18); SX(237), COOH*(18); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(237)=COOH*(18)+COOH*(18) 5.996619e+21 0.000 18.140
634. OH*(12) + SX(224) ⇔ COOH*(18) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -86.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -41.09
S298 (cal/mol*K) = -10.34
G298 (kcal/mol) = -38.01
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -86.0 to 0.0 kJ/mol. OH*(12)+SX(224)=COOH*(18)+HCOOH*(19) 1.000000e+17 0.000 0.000
635. COOH*(18) + HCOOH*(19) ⇔ HCO*(16) + SX(198) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -14.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.90
S298 (cal/mol*K) = -2.86
G298 (kcal/mol) = -6.05
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -14.4 to 0.0 kJ/mol. COOH*(18)+HCOOH*(19)=HCO*(16)+SX(198) 1.000000e+17 0.000 0.000
636. H*(10) + SX(237) ⇔ COOH*(18) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -12.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.77
S298 (cal/mol*K) = 5.23
G298 (kcal/mol) = -7.32
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -12.1 to 0.0 kJ/mol. H*(10)+SX(237)=COOH*(18)+HCOOH*(19) 2.000000e+17 0.000 0.000
637. H*(10) + SX(232) ⇔ COOH*(18) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -21.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -10.07
S298 (cal/mol*K) = -1.75
G298 (kcal/mol) = -9.55
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -21.1 to 0.0 kJ/mol. H*(10)+SX(232)=COOH*(18)+HCOOH*(19) 1.000000e+17 0.000 0.000
638. COOH*(18) + HCOOH*(19) ⇔ X(1) + SX(157) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 18.16
S298 (cal/mol*K) = 5.83
G298 (kcal/mol) = 16.43
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(157); HCOOH*(19), SX(157); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW COOH*(18)+HCOOH*(19)=X(1)+SX(157) 3.125000e+24 -0.475 28.011
639. COOH*(18) + HCOOH*(19) ⇔ X(1) + SX(158) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 16.01
S298 (cal/mol*K) = 0.94
G298 (kcal/mol) = 15.73
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(158); HCOOH*(19), SX(158); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW COOH*(18)+HCOOH*(19)=X(1)+SX(158) 3.125000e+24 -0.475 28.011
640. COOH*(18) + HCOOH*(19) ⇔ CO*(14) + SX(151) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+12.2+13.6+14.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(77.6912,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 18.57
S298 (cal/mol*K) = 2.84
G298 (kcal/mol) = 17.72
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW COOH*(18)+HCOOH*(19)=CO*(14)+SX(151) 1.845000e+20 0.000 18.569
641. COOH*(18) + HCOOH*(19) ⇔ CO*(14) + SX(152) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.5-2.1+4.0+7.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(351.569,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 84.03
S298 (cal/mol*K) = 2.41
G298 (kcal/mol) = 83.31
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW COOH*(18)+HCOOH*(19)=CO*(14)+SX(152) 1.845000e+20 0.000 84.027
642. H*(10) + SX(224) ⇔ COOH*(18) + CH2O*(20) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -47.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -22.74
S298 (cal/mol*K) = 3.77
G298 (kcal/mol) = -23.87
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -47.6 to 0.0 kJ/mol. H*(10)+SX(224)=COOH*(18)+CH2O*(20) 1.000000e+17 0.000 0.000
643. COOH*(18) + CH2O*(20) ⇔ X(1) + SX(130) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 25.58
S298 (cal/mol*K) = -18.98
G298 (kcal/mol) = 31.24
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(130); CH2O*(20), SX(130); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW COOH*(18)+CH2O*(20)=X(1)+SX(130) 3.125000e+24 -0.475 28.011
644. COOH*(18) + CH2O*(20) ⇔ X(1) + SX(131) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 3.85
S298 (cal/mol*K) = -22.81
G298 (kcal/mol) = 10.65
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(131); CH2O*(20), SX(131); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW COOH*(18)+CH2O*(20)=X(1)+SX(131) 3.125000e+24 -0.475 28.011
645. COOH*(18) + CH2O*(20) ⇔ CO*(14) + CH3O2X(49) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.3+0.5+5.7+8.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(302.526,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 72.31
S298 (cal/mol*K) = -18.08
G298 (kcal/mol) = 77.69
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW COOH*(18)+CH2O*(20)=CO*(14)+CH3O2X(49) 1.845000e+20 0.000 72.305
646. O*(11) + SX(238) ⇔ COOH*(18) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.15
S298 (cal/mol*K) = -24.36
G298 (kcal/mol) = 22.41
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(238)=COOH*(18)+CH3O*(21) 1.405000e+24 -0.101 22.156
647. CO*(14) + SX(200) ⇔ COOH*(18) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -56.67
S298 (cal/mol*K) = -24.99
G298 (kcal/mol) = -49.22
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(200)=COOH*(18)+CH3O*(21) 4.070000e+24 -0.274 52.199
648. X(1) + X(1) + S(239) ⇔ COOH*(18) + CH3O*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(35.5873,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 35.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 8.20
S298 (cal/mol*K) = -34.21
G298 (kcal/mol) = 18.40
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(239), COOH*(18); S(239), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 35.6 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(239)=COOH*(18)+CH3O*(21) 8.000e-03 0.000 8.506 STICK
649. COOH*(18) + CH3O*(21) ⇔ X(1) + SX(240) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.5-5.5+2.2+6.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(439.701,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 105.09
S298 (cal/mol*K) = -5.21
G298 (kcal/mol) = 106.64
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(21), SX(240); COOH*(18), SX(240); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COOH*(18)+CH3O*(21)=X(1)+SX(240) 3.048000e+21 0.000 105.091
650. X(1) + SX(241) ⇔ COOH*(18) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 4.35
S298 (cal/mol*K) = -5.38
G298 (kcal/mol) = 5.95
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(241), CH3O*(21); SX(241), COOH*(18); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(241)=COOH*(18)+CH3O*(21) 5.996619e+21 0.000 18.140
652. O*(11) + SX(242) ⇔ COOH*(18) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.05
S298 (cal/mol*K) = 2.30
G298 (kcal/mol) = 4.36
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(242)=COOH*(18)+CH3O2*(22) 1.405000e+24 -0.101 22.156
653. CO*(14) + SX(202) ⇔ COOH*(18) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -49.41
S298 (cal/mol*K) = -20.42
G298 (kcal/mol) = -43.32
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(202)=COOH*(18)+CH3O2*(22) 4.070000e+24 -0.274 52.199
654. X(1) + X(1) + S(243) ⇔ COOH*(18) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(66.2315,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 66.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.21
S298 (cal/mol*K) = -25.87
G298 (kcal/mol) = 23.92
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(243), COOH*(18); S(243), CH3O2*(22); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 66.2 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(243)=COOH*(18)+CH3O2*(22) 8.000e-03 0.000 15.830 STICK
655. COOH*(18) + CH3O2*(22) ⇔ X(1) + SX(244) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.0-3.7+3.3+6.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(406.257,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 406.2 to 406.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 97.08
S298 (cal/mol*K) = -13.54
G298 (kcal/mol) = 101.12
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(22), SX(244); COOH*(18), SX(244); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 406.2 to 406.3 kJ/mol to match endothermicity of reaction. COOH*(18)+CH3O2*(22)=X(1)+SX(244) 3.048000e+21 0.000 97.098
656. X(1) + SX(245) ⇔ COOH*(18) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.6+13.7+15.1+15.7
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(77.8569,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 18.61
S298 (cal/mol*K) = -18.95
G298 (kcal/mol) = 24.26
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(245), CH3O2*(22); SX(245), COOH*(18); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(245)=COOH*(18)+CH3O2*(22) 5.996619e+21 0.000 18.608
657. CO2*(15) + SX(184) ⇔ COOH*(18) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+9.7+11.0+11.6
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(74.877,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 74.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.25
S298 (cal/mol*K) = -29.64
G298 (kcal/mol) = 26.08
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 74.9 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(184)=COOH*(18)+CH3O2*(22) 4.000000e+17 0.000 17.896
658. CH2O*(20) + SX(198) ⇔ COOH*(18) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+8.8+10.3+11.1
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(86.0123,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 86.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.42
S298 (cal/mol*K) = -8.92
G298 (kcal/mol) = 23.08
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 86.0 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(198)=COOH*(18)+CH3O2*(22) 2.000000e+17 0.000 20.557
660. COOH*(18) + CH3OH*(23) ⇔ OH*(12) + SX(238) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.6+12.8+12.9+12.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(4.28668,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = 2.05
S298 (cal/mol*K) = 17.73
G298 (kcal/mol) = -3.24
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW COOH*(18)+CH3OH*(23)=OH*(12)+SX(238) 1.000000e+17 0.000 1.025
662. SX(198) + CH3X(57) ⇔ COOH*(18) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.7+12.9+13.0
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(11.4631,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from 3.6 to 11.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.73
S298 (cal/mol*K) = 7.75
G298 (kcal/mol) = -0.58
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 3.6 to 11.5 kJ/mol to match endothermicity of reaction. SX(198)+CH3X(57)=COOH*(18)+CH3OH*(23) 2.000000e+17 0.000 2.740
664. H*(10) + SX(242) ⇔ COOH*(18) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -29.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -14.09
S298 (cal/mol*K) = 2.31
G298 (kcal/mol) = -14.78
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -29.5 to 0.0 kJ/mol. H*(10)+SX(242)=COOH*(18)+CH3OH*(23) 1.000000e+17 0.000 0.000
665. H*(10) + SX(241) ⇔ COOH*(18) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -19.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -9.43
S298 (cal/mol*K) = 5.67
G298 (kcal/mol) = -11.12
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -19.7 to 0.0 kJ/mol. H*(10)+SX(241)=COOH*(18)+CH3OH*(23) 1.000000e+17 0.000 0.000
666. HCOOH*(19) + HCOOH*(19) ⇔ OH*(12) + SX(153) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.7+3.1+6.4+8.1
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(188.914,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C=R] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 188.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 45.23
S298 (cal/mol*K) = 6.68
G298 (kcal/mol) = 43.24
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 188.9 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=OH*(12)+SX(153) 1.000000e+17 0.000 45.152
667. HCOOH*(19) + HCOOH*(19) ⇔ HCO*(16) + SX(151) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+7.3+9.2+10.1
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(109.235,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 109.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.14
S298 (cal/mol*K) = 8.09
G298 (kcal/mol) = 23.73
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 109.2 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=HCO*(16)+SX(151) 1.000000e+17 0.000 26.108
668. HCOOH*(19) + HCOOH*(19) ⇔ H*(10) + SX(157) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+8.2+9.8+10.6
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(91.7228,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 91.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.48
S298 (cal/mol*K) = 4.53
G298 (kcal/mol) = 20.13
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 91.7 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=H*(10)+SX(157) 1.000000e+17 0.000 21.922
669. HCOOH*(19) + HCOOH*(19) ⇔ H*(10) + SX(155) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+6.4+8.6+9.7
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(127.134,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 127.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.77
S298 (cal/mol*K) = 4.31
G298 (kcal/mol) = 28.49
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 127.1 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=H*(10)+SX(155) 1.000000e+17 0.000 30.386
670. HCOOH*(19) + HCOOH*(19) ⇔ OH*(12) + SX(154) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+5.1+7.7+9.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(151.766,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C=R] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 151.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.15
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 35.66
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C=R] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 151.8 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=OH*(12)+SX(154) 1.000000e+17 0.000 36.273
671. HCOOH*(19) + HCOOH*(19) ⇔ HCOO*(17) + CH3O2X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+8.2+9.8+10.6
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(91.5465,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 91.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.03
S298 (cal/mol*K) = -4.24
G298 (kcal/mol) = 23.30
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 91.5 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=HCOO*(17)+CH3O2X(50) 1.000000e+17 0.000 21.880
672. HCOOH*(19) + HCOOH*(19) ⇔ HCO*(16) + SX(152) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.9-6.9-0.3+3.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(381.668,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 381.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 91.60
S298 (cal/mol*K) = 7.65
G298 (kcal/mol) = 89.32
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 381.7 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=HCO*(16)+SX(152) 1.000000e+17 0.000 91.221
673. HCOOH*(19) + HCOOH*(19) ⇔ COOH*(18) + CH3O2X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.4+9.3+10.2
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(106.839,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 106.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.50
S298 (cal/mol*K) = 5.48
G298 (kcal/mol) = 23.87
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 106.8 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=COOH*(18)+CH3O2X(50) 1.000000e+17 0.000 25.535
674. HCOOH*(19) + HCOOH*(19) ⇔ H*(10) + SX(158) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+8.7+10.1+10.8
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(82.8773,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 82.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.32
S298 (cal/mol*K) = -0.37
G298 (kcal/mol) = 19.44
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 82.9 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=H*(10)+SX(158) 1.000000e+17 0.000 19.808
675. HCOOH*(19) + HCOOH*(19) ⇔ H*(10) + SX(156) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.4-2.7+2.5+5.2
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(300.371,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 300.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 71.25
S298 (cal/mol*K) = 0.63
G298 (kcal/mol) = 71.06
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 300.4 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=H*(10)+SX(156) 1.000000e+17 0.000 71.790
677. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(153) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+7.4+9.4+10.4
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(112.211,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 112.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.89
S298 (cal/mol*K) = -7.43
G298 (kcal/mol) = 29.10
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 112.2 kJ/mol to match endothermicity of reaction. CH2O*(20)+HCOOH*(19)=H*(10)+SX(153) 2.000000e+17 0.000 26.819
678. CH2O*(20) + HCOOH*(19) ⇔ HCO*(16) + CH3O2X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+9.8+11.0+11.6
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(66.7621,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 66.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.73
S298 (cal/mol*K) = -8.15
G298 (kcal/mol) = 19.16
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 66.8 kJ/mol to match endothermicity of reaction. CH2O*(20)+HCOOH*(19)=HCO*(16)+CH3O2X(50) 2.000000e+17 0.000 15.957
679. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(154) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+9.4+10.7+11.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(75.0627,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 75.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.80
S298 (cal/mol*K) = -12.46
G298 (kcal/mol) = 21.51
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 75.1 kJ/mol to match endothermicity of reaction. CH2O*(20)+HCOOH*(19)=H*(10)+SX(154) 2.000000e+17 0.000 17.940
680. CH2O*(20) + HCOOH*(19) ⇔ OH*(12) + SX(127) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.6+2.2+5.8+7.6
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(206.588,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C=R] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 206.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 50.02
S298 (cal/mol*K) = -20.91
G298 (kcal/mol) = 56.25
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 206.6 kJ/mol to match endothermicity of reaction. CH2O*(20)+HCOOH*(19)=OH*(12)+SX(127) 1.000000e+17 0.000 49.376
681. CH2O*(20) + HCOOH*(19) ⇔ OH*(12) + SX(59) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+8.0+9.7+10.5
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(95.4165,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C=R] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 95.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.44
S298 (cal/mol*K) = -21.37
G298 (kcal/mol) = 29.81
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C=R] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 95.4 kJ/mol to match endothermicity of reaction. CH2O*(20)+HCOOH*(19)=OH*(12)+SX(59) 1.000000e+17 0.000 22.805
684. CH2O*(20) + HCOOH*(19) ⇔ HCO*(16) + CH3O2X(49) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.9-4.4+1.4+4.3
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(333.821,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 333.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 79.88
S298 (cal/mol*K) = -12.83
G298 (kcal/mol) = 83.70
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 333.8 kJ/mol to match endothermicity of reaction. CH2O*(20)+HCOOH*(19)=HCO*(16)+CH3O2X(49) 1.000000e+17 0.000 79.785
686. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(130) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+6.7+8.8+9.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(120.084,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 120.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.90
S298 (cal/mol*K) = -20.28
G298 (kcal/mol) = 34.94
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 120.1 kJ/mol to match endothermicity of reaction. CH2O*(20)+HCOOH*(19)=H*(10)+SX(130) 1.000000e+17 0.000 28.701
687. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(131) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+11.4+12.0+12.2
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(29.8717,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 29.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 7.17
S298 (cal/mol*K) = -24.12
G298 (kcal/mol) = 14.35
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 29.9 kJ/mol to match endothermicity of reaction. CH2O*(20)+HCOOH*(19)=H*(10)+SX(131) 1.000000e+17 0.000 7.139
688. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(128) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+9.3+10.5+11.1
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(71.6605,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 71.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.71
S298 (cal/mol*K) = -17.04
G298 (kcal/mol) = 21.79
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 71.7 kJ/mol to match endothermicity of reaction. CH2O*(20)+HCOOH*(19)=H*(10)+SX(128) 1.000000e+17 0.000 17.127
689. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(129) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.3-0.2+4.2+6.4
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(251.766,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 251.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.70
S298 (cal/mol*K) = -16.19
G298 (kcal/mol) = 64.52
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 251.8 kJ/mol to match endothermicity of reaction. CH2O*(20)+HCOOH*(19)=H*(10)+SX(129) 1.000000e+17 0.000 60.174
690. OH*(12) + SX(62) ⇔ HCOOH*(19) + CH3O*(21) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -32.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -15.49
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = -13.61
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -32.4 to 0.0 kJ/mol. OH*(12)+SX(62)=HCOOH*(19)+CH3O*(21) 1.000000e+17 0.000 0.000
691. HCO*(16) + SX(200) ⇔ HCOOH*(19) + CH3O*(21) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -134.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -64.25
S298 (cal/mol*K) = -30.24
G298 (kcal/mol) = -55.23
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -134.4 to 0.0 kJ/mol. HCO*(16)+SX(200)=HCOOH*(19)+CH3O*(21) 1.000000e+17 0.000 0.000
692. HCOOH*(19) + CH3O*(21) ⇔ H*(10) + SX(241) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW Ea raised from -2.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -1.04
S298 (cal/mol*K) = 4.07
G298 (kcal/mol) = -2.25
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -2.2 to 0.0 kJ/mol. HCOOH*(19)+CH3O*(21)=H*(10)+SX(241) 1.000000e+17 0.000 0.000
693. H*(10) + SX(233) ⇔ HCOOH*(19) + CH3O*(21) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -93.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -44.64
S298 (cal/mol*K) = -26.98
G298 (kcal/mol) = -36.60
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -93.4 to 0.0 kJ/mol. H*(10)+SX(233)=HCOOH*(19)+CH3O*(21) 1.000000e+17 0.000 0.000
694. HCOOH*(19) + CH3O*(21) ⇔ X(1) + SX(159) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 19.72
S298 (cal/mol*K) = 10.32
G298 (kcal/mol) = 16.65
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(159); HCOOH*(19), SX(159); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW HCOOH*(19)+CH3O*(21)=X(1)+SX(159) 3.125000e+24 -0.475 28.011
695. HCOOH*(19) + CH3O*(21) ⇔ X(1) + SX(160) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.9+2.0+7.6+10.4
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(327.011,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 78.16
S298 (cal/mol*K) = 7.77
G298 (kcal/mol) = 75.84
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(160); HCOOH*(19), SX(160); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW HCOOH*(19)+CH3O*(21)=X(1)+SX(160) 3.125000e+24 -0.475 78.157
696. HCOOH*(19) + CH3O*(21) ⇔ O*(11) + SX(246) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+13.6+14.5+15.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(50.1921,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 5.50
S298 (cal/mol*K) = 5.17
G298 (kcal/mol) = 3.96
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3O*(21)=O*(11)+SX(246) 1.845000e+20 0.000 11.996
697. HCOOH*(19) + CH3O*(21) ⇔ O*(11) + SX(168) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+11.3+12.9+13.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(95.3908,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 22.80
S298 (cal/mol*K) = 1.59
G298 (kcal/mol) = 22.33
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3O*(21)=O*(11)+SX(168) 1.845000e+20 0.000 22.799
698. HCOOH*(19) + CH3O2*(22) ⇔ OH*(12) + SX(229) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+12.6+12.7+12.8
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(7.87414,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_Single_vdW Ea raised from 3.2 to 7.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.53
S298 (cal/mol*K) = 19.67
G298 (kcal/mol) = -4.33
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 3.2 to 7.9 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3O2*(22)=OH*(12)+SX(229) 1.000000e+17 0.000 1.882
699. HCOOH*(19) + CH3O2*(22) ⇔ HCOO*(17) + SX(184) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -26.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.59
S298 (cal/mol*K) = 13.78
G298 (kcal/mol) = -16.69
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -26.3 to 0.0 kJ/mol. HCOOH*(19)+CH3O2*(22)=HCOO*(17)+SX(184) 1.000000e+17 0.000 0.000
700. HCO*(16) + SX(202) ⇔ HCOOH*(19) + CH3O2*(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -119.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -56.98
S298 (cal/mol*K) = -25.67
G298 (kcal/mol) = -49.33
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -119.2 to 0.0 kJ/mol. HCO*(16)+SX(202)=HCOOH*(19)+CH3O2*(22) 1.000000e+17 0.000 0.000
701. HCOOH*(19) + CH3O2*(22) ⇔ COOH*(18) + SX(184) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_Single_vdW Ea raised from -19.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -9.12
S298 (cal/mol*K) = 23.50
G298 (kcal/mol) = -16.12
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -19.1 to 0.0 kJ/mol. HCOOH*(19)+CH3O2*(22)=COOH*(18)+SX(184) 1.000000e+17 0.000 0.000
702. HCOOH*(19) + CH3O2*(22) ⇔ H*(10) + SX(245) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW Ea raised from -32.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -15.29
S298 (cal/mol*K) = 17.65
G298 (kcal/mol) = -20.55
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -32.0 to 0.0 kJ/mol. HCOOH*(19)+CH3O2*(22)=H*(10)+SX(245) 1.000000e+17 0.000 0.000
703. H*(10) + SX(234) ⇔ HCOOH*(19) + CH3O2*(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -76.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -36.63
S298 (cal/mol*K) = -18.65
G298 (kcal/mol) = -31.07
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -76.6 to 0.0 kJ/mol. H*(10)+SX(234)=HCOOH*(19)+CH3O2*(22) 1.000000e+17 0.000 0.000
704. HCOOH*(19) + CH3O2*(22) ⇔ X(1) + SX(161) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 11.72
S298 (cal/mol*K) = 1.99
G298 (kcal/mol) = 11.12
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(161); HCOOH*(19), SX(161); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW HCOOH*(19)+CH3O2*(22)=X(1)+SX(161) 3.125000e+24 -0.475 28.011
705. HCOOH*(19) + CH3O2*(22) ⇔ X(1) + SX(162) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.7+3.6+8.7+11.2
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(295.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 293.5 to 295.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.15
S298 (cal/mol*K) = -0.57
G298 (kcal/mol) = 70.32
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(162); HCOOH*(19), SX(162); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 293.5 to 295.5 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3O2*(22)=X(1)+SX(162) 3.125000e+24 -0.475 70.637
706. HCOOH*(19) + CH3O2*(22) ⇔ O*(11) + SX(247) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+13.7+14.5+15.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(49.971,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 5.38
S298 (cal/mol*K) = 1.53
G298 (kcal/mol) = 4.92
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3O2*(22)=O*(11)+SX(247) 1.845000e+20 0.000 11.943
707. HCOOH*(19) + CH3O2*(22) ⇔ O*(11) + SX(248) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+12.8+14.0+14.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(66.3057,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 14.67
S298 (cal/mol*K) = -5.09
G298 (kcal/mol) = 16.19
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3O2*(22)=O*(11)+SX(248) 1.845000e+20 0.000 15.847
708. HCOOH*(19) + CH3OH*(23) ⇔ OH*(12) + SX(246) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+8.2+9.8+10.6
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(91.6607,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C-3R] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 91.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.70
S298 (cal/mol*K) = -1.46
G298 (kcal/mol) = 23.14
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C-3R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 91.7 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3OH*(23)=OH*(12)+SX(246) 1.000000e+17 0.000 21.907
710. HCOOH*(19) + CH3OH*(23) ⇔ CH3X(57) + SX(151) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+6.3+8.5+9.6
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(128.348,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 128.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.32
S298 (cal/mol*K) = 3.20
G298 (kcal/mol) = 30.37
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 128.3 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3OH*(23)=CH3X(57)+SX(151) 1.000000e+17 0.000 30.676
712. HCOOH*(19) + CH3OH*(23) ⇔ H*(10) + SX(247) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+8.2+10.0+10.9
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(100.328,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 100.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.51
S298 (cal/mol*K) = 1.52
G298 (kcal/mol) = 24.06
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 100.3 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3OH*(23)=H*(10)+SX(247) 3.000000e+17 0.000 23.979
713. HCOOH*(19) + CH3OH*(23) ⇔ H*(10) + SX(159) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+5.8+8.2+9.4
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(138.692,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 138.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.50
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = 33.72
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 138.7 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3OH*(23)=H*(10)+SX(159) 1.000000e+17 0.000 33.148
714. HCOOH*(19) + CH3OH*(23) ⇔ OH*(12) + SX(168) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+4.4+7.3+8.7
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(164.047,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C-3R] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 164.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.00
S298 (cal/mol*K) = -5.04
G298 (kcal/mol) = 41.50
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C-3R] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 164.0 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3OH*(23)=OH*(12)+SX(168) 1.000000e+17 0.000 39.208
715. HCOOH*(19) + CH3OH*(23) ⇔ CH3O*(21) + CH3O2X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.3+5.3+7.9+9.2
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(146.509,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 146.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.97
S298 (cal/mol*K) = -4.26
G298 (kcal/mol) = 37.23
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 146.5 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3OH*(23)=CH3O*(21)+CH3O2X(50) 1.000000e+17 0.000 35.016
716. HCOOH*(19) + CH3OH*(23) ⇔ CH3X(57) + SX(152) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.9-7.9-1.0+2.5
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(400.78,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 400.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 96.78
S298 (cal/mol*K) = 2.76
G298 (kcal/mol) = 95.95
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 400.8 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3OH*(23)=CH3X(57)+SX(152) 1.000000e+17 0.000 95.789
717. HCOOH*(19) + CH3OH*(23) ⇔ CH3OX(47) + CH3O2X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+8.8+10.4+11.1
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(89.5556,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 89.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.28
S298 (cal/mol*K) = -4.04
G298 (kcal/mol) = 23.49
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 89.6 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3OH*(23)=CH3OX(47)+CH3O2X(50) 3.000000e+17 0.000 21.404
718. HCOOH*(19) + CH3OH*(23) ⇔ H*(10) + SX(248) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+6.2+8.6+9.8
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(139.862,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 139.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.81
S298 (cal/mol*K) = -5.10
G298 (kcal/mol) = 35.33
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 139.9 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3OH*(23)=H*(10)+SX(248) 3.000000e+17 0.000 33.428
719. HCOOH*(19) + CH3OH*(23) ⇔ H*(10) + SX(160) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.0-7.0-0.3+3.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(382.502,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 382.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 91.94
S298 (cal/mol*K) = -3.28
G298 (kcal/mol) = 92.91
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 382.5 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3OH*(23)=H*(10)+SX(160) 1.000000e+17 0.000 91.420
720. CH2O*(20) + CH2O*(20) ⇔ H*(10) + SX(127) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+6.5+8.8+9.9
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(129.885,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 129.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.67
S298 (cal/mol*K) = -35.02
G298 (kcal/mol) = 42.11
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 129.9 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH2O*(20)=H*(10)+SX(127) 2.000000e+17 0.000 31.043
722. CH2O*(20) + CH2O*(20) ⇔ H*(10) + SX(59) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+12.3+12.6+12.8
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(18.7134,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 18.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.09
S298 (cal/mol*K) = -35.49
G298 (kcal/mol) = 15.66
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 18.7 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH2O*(20)=H*(10)+SX(59) 2.000000e+17 0.000 4.473
723. CH2O*(20) + CH3O*(21) ⇔ H*(10) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -6.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -2.85
S298 (cal/mol*K) = -7.78
G298 (kcal/mol) = -0.53
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -6.0 to 0.0 kJ/mol. CH2O*(20)+CH3O*(21)=H*(10)+SX(62) 2.000000e+17 0.000 0.000
724. CH2O*(20) + CH3O*(21) ⇔ X(1) + SX(132) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 6.83
S298 (cal/mol*K) = -8.72
G298 (kcal/mol) = 9.43
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(132); CH2O*(20), SX(132); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH3O*(21)=X(1)+SX(132) 3.125000e+24 -0.475 28.011
725. CH2O*(20) + CH3O*(21) ⇔ X(1) + SX(133) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.8+4.0+9.0+11.4
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(287.742,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 68.77
S298 (cal/mol*K) = -10.31
G298 (kcal/mol) = 71.84
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(133); CH2O*(20), SX(133); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH3O*(21)=X(1)+SX(133) 3.125000e+24 -0.475 68.772
726. CH2O*(20) + CH3O*(21) ⇔ O*(11) + SX(249) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.1+13.2+14.2+14.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(59.0213,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 10.53
S298 (cal/mol*K) = -19.42
G298 (kcal/mol) = 16.31
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3O*(21)=O*(11)+SX(249) 1.845000e+20 0.000 14.106
727. CH2O*(20) + CH3O*(21) ⇔ O*(11) + SX(250) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+13.5+14.4+14.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(52.4196,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 6.77
S298 (cal/mol*K) = -19.44
G298 (kcal/mol) = 12.56
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3O*(21)=O*(11)+SX(250) 1.845000e+20 0.000 12.529
728. CH2O*(20) + CH3O2*(22) ⇔ HCO*(16) + SX(184) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -37.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.89
S298 (cal/mol*K) = 9.86
G298 (kcal/mol) = -20.83
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -37.4 to 0.0 kJ/mol. CH2O*(20)+CH3O2*(22)=HCO*(16)+SX(184) 2.000000e+17 0.000 0.000
729. CH2O*(20) + CH3O2*(22) ⇔ H*(10) + SX(229) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -35.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -16.82
S298 (cal/mol*K) = 5.56
G298 (kcal/mol) = -18.47
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -35.2 to 0.0 kJ/mol. CH2O*(20)+CH3O2*(22)=H*(10)+SX(229) 2.000000e+17 0.000 0.000
730. CH2O*(20) + CH3O2*(22) ⇔ X(1) + SX(134) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -1.34
S298 (cal/mol*K) = -19.36
G298 (kcal/mol) = 4.43
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(134); CH2O*(20), SX(134); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH3O2*(22)=X(1)+SX(134) 3.125000e+24 -0.475 28.011
731. CH2O*(20) + CH3O2*(22) ⇔ X(1) + SX(135) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.6+6.2+10.4+12.5
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(246.941,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 245.2 to 246.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.60
S298 (cal/mol*K) = -17.39
G298 (kcal/mol) = 63.78
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(135); CH2O*(20), SX(135); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 245.2 to 246.9 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH3O2*(22)=X(1)+SX(135) 3.125000e+24 -0.475 59.020
732. CH2O*(20) + CH3O2*(22) ⇔ O*(11) + SX(251) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.1+14.1+14.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(61.0471,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 11.68
S298 (cal/mol*K) = -29.18
G298 (kcal/mol) = 20.37
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3O2*(22)=O*(11)+SX(251) 1.845000e+20 0.000 14.591
733. CH2O*(20) + CH3O2*(22) ⇔ O*(11) + SX(252) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.9+14.1+14.8+15.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(41.677,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 0.66
S298 (cal/mol*K) = -26.72
G298 (kcal/mol) = 8.62
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3O2*(22)=O*(11)+SX(252) 1.845000e+20 0.000 9.961
734. CH2O*(20) + CH3OH*(23) ⇔ OH*(12) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+7.3+9.2+10.1
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(109.719,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C-3R] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 109.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.72
S298 (cal/mol*K) = -26.05
G298 (kcal/mol) = 35.49
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C-3R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 109.7 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH3OH*(23)=OH*(12)+SX(249) 1.000000e+17 0.000 26.224
738. CH2O*(20) + CH3OH*(23) ⇔ H*(10) + SX(251) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+7.0+9.2+10.2
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(123.957,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 124.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.81
S298 (cal/mol*K) = -29.19
G298 (kcal/mol) = 39.51
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 124.0 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH3OH*(23)=H*(10)+SX(251) 3.000000e+17 0.000 29.626
739. CH2O*(20) + CH3OH*(23) ⇔ H*(10) + SX(132) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+8.6+10.1+10.8
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(84.2778,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 84.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.61
S298 (cal/mol*K) = -19.76
G298 (kcal/mol) = 26.50
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 84.3 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH3OH*(23)=H*(10)+SX(132) 1.000000e+17 0.000 20.143
740. CH2O*(20) + CH3OH*(23) ⇔ OH*(12) + SX(250) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+8.0+9.7+10.5
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(95.2981,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C-3R] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 95.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.97
S298 (cal/mol*K) = -26.07
G298 (kcal/mol) = 31.74
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C-3R] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 95.3 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH3OH*(23)=OH*(12)+SX(250) 1.000000e+17 0.000 22.777
742. CH2O*(20) + CH3OH*(23) ⇔ CH3X(57) + CH3O2X(49) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.9-5.4+0.7+3.8
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(352.933,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 352.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 85.06
S298 (cal/mol*K) = -17.72
G298 (kcal/mol) = 90.34
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 352.9 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH3OH*(23)=CH3X(57)+CH3O2X(49) 1.000000e+17 0.000 84.353
744. CH2O*(20) + CH3OH*(23) ⇔ H*(10) + SX(252) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+9.5+10.8+11.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(76.9106,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 76.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.79
S298 (cal/mol*K) = -26.73
G298 (kcal/mol) = 27.76
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 76.9 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH3OH*(23)=H*(10)+SX(252) 3.000000e+17 0.000 18.382
745. CH2O*(20) + CH3OH*(23) ⇔ H*(10) + SX(133) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.9-4.9+1.0+4.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(343.416,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 343.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 82.55
S298 (cal/mol*K) = -21.35
G298 (kcal/mol) = 88.91
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 343.4 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH3OH*(23)=H*(10)+SX(133) 1.000000e+17 0.000 82.078
746. O*(11) + DME(253) ⇔ CH3O*(21) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.47
S298 (cal/mol*K) = -5.92
G298 (kcal/mol) = -0.71
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+DME(253)=CH3O*(21)+CH3O*(21) 8.140000e+24 -0.274 52.199
747. X(1) + X(1) + S(254) ⇔ CH3O*(21) + CH3O*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -56.11
S298 (cal/mol*K) = -39.79
G298 (kcal/mol) = -44.25
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(254), CH3O*(21); S(254), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(254)=CH3O*(21)+CH3O*(21) 1.600e-02 0.000 0.000 STICK
748. X(1) + SX(255) ⇔ CH3O*(21) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -53.71
S298 (cal/mol*K) = -32.87
G298 (kcal/mol) = -43.91
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(255), CH3O*(21); SX(255), CH3O*(21); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(255)=CH3O*(21)+CH3O*(21) 5.996619e+21 0.000 18.140
749. O*(11) + SX(256) ⇔ CH3O*(21) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.69
S298 (cal/mol*K) = 0.65
G298 (kcal/mol) = 5.50
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(256)=CH3O*(21)+CH3O2*(22) 8.140000e+24 -0.274 52.199
750. X(1) + X(1) + COOCO(257) ⇔ CH3O*(21) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -45.94
S298 (cal/mol*K) = -32.71
G298 (kcal/mol) = -36.19
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COOCO(257), CH3O2*(22); COOCO(257), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+COOCO(257)=CH3O*(21)+CH3O2*(22) 1.600e-02 0.000 0.000 STICK
751. X(1) + SX(258) ⇔ CH3O*(21) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -43.54
S298 (cal/mol*K) = -25.79
G298 (kcal/mol) = -35.85
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(258), CH3O2*(22); SX(258), CH3O*(21); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(258)=CH3O*(21)+CH3O2*(22) 5.996619e+21 0.000 18.140
752. CH2O*(20) + SX(184) ⇔ CH3O*(21) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+10.8+11.6+12.0
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(48.6775,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 48.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.12
S298 (cal/mol*K) = -42.38
G298 (kcal/mol) = 23.75
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 48.7 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(184)=CH3O*(21)+CH3O2*(22) 2.000000e+17 0.000 11.634
753. CH2O*(20) + SX(200) ⇔ CH3O*(21) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -50.73
S298 (cal/mol*K) = -42.02
G298 (kcal/mol) = -38.21
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(200)=CH3O*(21)+CH3O2*(22) 1.000000e+17 0.000 0.000
754. OH*(12) + DME(253) ⇔ CH3O*(21) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -41.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -19.67
S298 (cal/mol*K) = 0.71
G298 (kcal/mol) = -19.88
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -41.2 to 0.0 kJ/mol. OH*(12)+DME(253)=CH3O*(21)+CH3OH*(23) 2.000000e+17 0.000 0.000
755. CH3X(57) + SX(200) ⇔ CH3O*(21) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -145.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -69.42
S298 (cal/mol*K) = -25.35
G298 (kcal/mol) = -61.87
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -145.2 to 0.0 kJ/mol. CH3X(57)+SX(200)=CH3O*(21)+CH3OH*(23) 1.000000e+17 0.000 0.000
757. H*(10) + SX(256) ⇔ CH3O*(21) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -28.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -13.45
S298 (cal/mol*K) = 0.66
G298 (kcal/mol) = -13.64
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -28.1 to 0.0 kJ/mol. H*(10)+SX(256)=CH3O*(21)+CH3OH*(23) 1.000000e+17 0.000 0.000
758. H*(10) + SX(255) ⇔ CH3O*(21) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -141.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -67.49
S298 (cal/mol*K) = -21.82
G298 (kcal/mol) = -60.99
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -141.2 to 0.0 kJ/mol. H*(10)+SX(255)=CH3O*(21)+CH3OH*(23) 2.000000e+17 0.000 0.000
759. O*(11) + SX(259) ⇔ CH3O2*(22) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 19.95
S298 (cal/mol*K) = -11.55
G298 (kcal/mol) = 23.39
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(259)=CH3O2*(22)+CH3O2*(22) 8.140000e+24 -0.274 52.199
760. X(1) + X(1) + S(260) ⇔ CH3O2*(22) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -37.93
S298 (cal/mol*K) = -24.37
G298 (kcal/mol) = -30.67
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(260), CH3O2*(22); S(260), CH3O2*(22); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(260)=CH3O2*(22)+CH3O2*(22) 1.600e-02 0.000 0.000 STICK
761. X(1) + SX(261) ⇔ CH3O2*(22) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -35.53
S298 (cal/mol*K) = -17.45
G298 (kcal/mol) = -30.33
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(261), CH3O2*(22); SX(261), CH3O2*(22); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(261)=CH3O2*(22)+CH3O2*(22) 5.996619e+21 0.000 18.140
762. CH2O*(20) + SX(202) ⇔ CH3O2*(22) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -43.47
S298 (cal/mol*K) = -37.45
G298 (kcal/mol) = -32.30
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(202)=CH3O2*(22)+CH3O2*(22) 1.000000e+17 0.000 0.000
763. HCOOH*(19) + SX(184) ⇔ CH3O2*(22) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+6.4+8.7+9.8
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(132.563,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 132.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.40
S298 (cal/mol*K) = -21.65
G298 (kcal/mol) = 37.86
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 132.6 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(184)=CH3O2*(22)+CH3O2*(22) 2.000000e+17 0.000 31.683
764. OH*(12) + SX(256) ⇔ CH3O2*(22) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -24.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -11.51
S298 (cal/mol*K) = 7.27
G298 (kcal/mol) = -13.68
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -24.1 to 0.0 kJ/mol. OH*(12)+SX(256)=CH3O2*(22)+CH3OH*(23) 1.000000e+17 0.000 0.000
765. CH3O2*(22) + CH3OH*(23) ⇔ CH3O*(21) + SX(184) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.9+12.9+12.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(2.81682,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = 1.35
S298 (cal/mol*K) = 13.76
G298 (kcal/mol) = -2.75
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW CH3O2*(22)+CH3OH*(23)=CH3O*(21)+SX(184) 1.000000e+17 0.000 0.673
766. CH3X(57) + SX(202) ⇔ CH3O2*(22) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -130.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -62.16
S298 (cal/mol*K) = -20.78
G298 (kcal/mol) = -55.97
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -130.0 to 0.0 kJ/mol. CH3X(57)+SX(202)=CH3O2*(22)+CH3OH*(23) 1.000000e+17 0.000 0.000
767. CH3O2*(22) + CH3OH*(23) ⇔ CH3OX(47) + SX(184) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -25.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.34
S298 (cal/mol*K) = 13.98
G298 (kcal/mol) = -16.50
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -25.8 to 0.0 kJ/mol. CH3O2*(22)+CH3OH*(23)=CH3OX(47)+SX(184) 3.000000e+17 0.000 0.000
768. CH3O2*(22) + CH3OH*(23) ⇔ H*(10) + SX(259) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -1.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -0.81
S298 (cal/mol*K) = 11.54
G298 (kcal/mol) = -4.25
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -1.7 to 0.0 kJ/mol. CH3O2*(22)+CH3OH*(23)=H*(10)+SX(259) 3.000000e+17 0.000 0.000
769. H*(10) + SX(258) ⇔ CH3O2*(22) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -119.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -57.32
S298 (cal/mol*K) = -14.74
G298 (kcal/mol) = -52.93
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -119.9 to 0.0 kJ/mol. H*(10)+SX(258)=CH3O2*(22)+CH3OH*(23) 1.000000e+17 0.000 0.000
771. X(1) + CO2XX(52) ⇔ O*(11) + COX2(262) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -55.9-19.5-7.3-1.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(696.865,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation""")
H298 (kcal/mol) = 166.55
S298 (cal/mol*K) = 20.85
G298 (kcal/mol) = 160.34
! Template reaction: Surface_Dissociation ! Flux pairs: CO2XX(52), O*(11); CO2XX(52), COX2(262); ! Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation X(1)+CO2XX(52)=O*(11)+COX2(262) 2.250000e+20 0.188 166.555
772. X(1) + CO2XX(52) ⇔ OX2(263) + CO*(14) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.7-0.6+6.1+9.4
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(385.301,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 92.09
S298 (cal/mol*K) = 8.67
G298 (kcal/mol) = 89.51
! Template reaction: Surface_Dissociation ! Flux pairs: CO2XX(52), CO*(14); CO2XX(52), OX2(263); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CO2XX(52)=OX2(263)+CO*(14) 1.460000e+24 -0.213 92.089
773. X(1) + CO2XX(52) ⇔ CO2X3(264) Surface_DoubleBond_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) -82.2-32.4-15.7-7.4
SurfaceArrhenius(A=(4.27e+15,'m^2/(mol*s)'), n=0.549, Ea=(950.498,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_DoubleBond_to_Bidentate""")
H298 (kcal/mol) = 227.17
S298 (cal/mol*K) = 10.92
G298 (kcal/mol) = 223.92
! Template reaction: Surface_DoubleBond_to_Bidentate ! Flux pairs: X(1), CO2X3(264); CO2XX(52), CO2X3(264); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_DoubleBond_to_Bidentate X(1)+CO2XX(52)=CO2X3(264) 4.270000e+19 0.549 227.175
774. CO2(4) + CO2XX(52) ⇔ SX(265) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(511.892,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 511.1 to 511.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 122.15
S298 (cal/mol*K) = -7.87
G298 (kcal/mol) = 124.49
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(265); CO2XX(52), SX(265); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 511.1 to 511.9 kJ/mol to match endothermicity of reaction. CO2(4)+CO2XX(52)=SX(265) 1.000e-01 0.000 122.345 STICK
775. CO2(4) + CO2XX(52) ⇔ SX(266) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(489.557,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 486.7 to 489.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 116.33
S298 (cal/mol*K) = -5.60
G298 (kcal/mol) = 117.99
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(266); CO2XX(52), SX(266); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 486.7 to 489.6 kJ/mol to match endothermicity of reaction. CO2(4)+CO2XX(52)=SX(266) 1.000e-01 0.000 117.007 STICK DUPLICATE
776. CO2(4) + CO2XX(52) ⇔ SX(266) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(489.557,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 486.7 to 489.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 116.33
S298 (cal/mol*K) = -5.60
G298 (kcal/mol) = 117.99
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(266); CO2XX(52), SX(266); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 486.7 to 489.6 kJ/mol to match endothermicity of reaction. CO2(4)+CO2XX(52)=SX(266) 1.000e-01 0.000 117.007 STICK DUPLICATE
777. CO2(4) + CO2XX(52) ⇔ SX(267) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(600.918,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 596.8 to 600.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 142.64
S298 (cal/mol*K) = -13.49
G298 (kcal/mol) = 146.66
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(267); CO2XX(52), SX(267); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 596.8 to 600.9 kJ/mol to match endothermicity of reaction. CO2(4)+CO2XX(52)=SX(267) 1.000e-01 0.000 143.623 STICK
778. CO2XX(52) + CH2O(6) ⇔ SX(268) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(386.524,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 383.5 to 386.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 91.66
S298 (cal/mol*K) = -19.99
G298 (kcal/mol) = 97.62
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(268); CO2XX(52), SX(268); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 383.5 to 386.5 kJ/mol to match endothermicity of reaction. CO2XX(52)+CH2O(6)=SX(268) 5.000e-02 0.000 92.381 STICK
779. CO2XX(52) + CH2O(6) ⇔ SX(269) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(350.684,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 345.4 to 350.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 82.55
S298 (cal/mol*K) = -16.15
G298 (kcal/mol) = 87.36
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(269); CO2XX(52), SX(269); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 345.4 to 350.7 kJ/mol to match endothermicity of reaction. CO2XX(52)+CH2O(6)=SX(269) 5.000e-02 0.000 83.815 STICK
780. CO2XX(52) + CH2O(6) ⇔ SX(270) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(314.355,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 310.6 to 314.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 74.23
S298 (cal/mol*K) = -23.31
G298 (kcal/mol) = 81.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(270); CO2XX(52), SX(270); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 310.6 to 314.4 kJ/mol to match endothermicity of reaction. CO2XX(52)+CH2O(6)=SX(270) 5.000e-02 0.000 75.133 STICK
781. CO2XX(52) + CH2O(6) ⇔ SX(271) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(557.865,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 553.6 to 557.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 132.32
S298 (cal/mol*K) = -16.46
G298 (kcal/mol) = 137.22
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(271); CO2XX(52), SX(271); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 553.6 to 557.9 kJ/mol to match endothermicity of reaction. CO2XX(52)+CH2O(6)=SX(271) 5.000e-02 0.000 133.333 STICK
782. CO2XX(52) + HCOOH(7) ⇔ SX(272) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(382.432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 379.7 to 382.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 90.75
S298 (cal/mol*K) = -8.86
G298 (kcal/mol) = 93.39
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(272); CO2XX(52), SX(272); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 379.7 to 382.4 kJ/mol to match endothermicity of reaction. CO2XX(52)+HCOOH(7)=SX(272) 5.000e-02 0.000 91.403 STICK
783. CO2XX(52) + HCOOH(7) ⇔ SX(273) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(430.427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 427.3 to 430.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 102.12
S298 (cal/mol*K) = -8.47
G298 (kcal/mol) = 104.64
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(273); CO2XX(52), SX(273); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 427.3 to 430.4 kJ/mol to match endothermicity of reaction. CO2XX(52)+HCOOH(7)=SX(273) 5.000e-02 0.000 102.874 STICK
784. CO2XX(52) + HCOOH(7) ⇔ SX(274) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(391.63,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 388.7 to 391.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 92.90
S298 (cal/mol*K) = -13.23
G298 (kcal/mol) = 96.84
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(274); CO2XX(52), SX(274); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 388.7 to 391.6 kJ/mol to match endothermicity of reaction. CO2XX(52)+HCOOH(7)=SX(274) 5.000e-02 0.000 93.602 STICK
785. CO2XX(52) + HCOOH(7) ⇔ SX(275) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(630.739,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 629.2 to 630.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 150.37
S298 (cal/mol*K) = -13.31
G298 (kcal/mol) = 154.34
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(275); CO2XX(52), SX(275); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 629.2 to 630.7 kJ/mol to match endothermicity of reaction. CO2XX(52)+HCOOH(7)=SX(275) 5.000e-02 0.000 150.750 STICK
786. CO2XX(52) + HCOOCH3(9) ⇔ SX(276) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(385.442,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 383.1 to 385.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 91.56
S298 (cal/mol*K) = -10.85
G298 (kcal/mol) = 94.79
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(276); CO2XX(52), SX(276); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 383.1 to 385.4 kJ/mol to match endothermicity of reaction. CO2XX(52)+HCOOCH3(9)=SX(276) 5.000e-02 0.000 92.123 STICK
787. CO2XX(52) + HCOOCH3(9) ⇔ SX(277) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(433.437,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 430.7 to 433.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 102.93
S298 (cal/mol*K) = -10.46
G298 (kcal/mol) = 106.05
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(277); CO2XX(52), SX(277); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 430.7 to 433.4 kJ/mol to match endothermicity of reaction. CO2XX(52)+HCOOCH3(9)=SX(277) 5.000e-02 0.000 103.594 STICK
788. CO2XX(52) + HCOOCH3(9) ⇔ SX(278) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(394.639,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 392.1 to 394.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.71
S298 (cal/mol*K) = -15.22
G298 (kcal/mol) = 98.25
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(278); CO2XX(52), SX(278); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 392.1 to 394.6 kJ/mol to match endothermicity of reaction. CO2XX(52)+HCOOCH3(9)=SX(278) 5.000e-02 0.000 94.321 STICK
789. CO2XX(52) + HCOOCH3(9) ⇔ SX(279) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(633.749,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 632.5 to 633.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 151.18
S298 (cal/mol*K) = -15.30
G298 (kcal/mol) = 155.74
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(279); CO2XX(52), SX(279); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 632.5 to 633.7 kJ/mol to match endothermicity of reaction. CO2XX(52)+HCOOCH3(9)=SX(279) 5.000e-02 0.000 151.470 STICK
790. O*(11) + HCOX(280) ⇔ H*(10) + CO2XX(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -61.68
S298 (cal/mol*K) = -12.47
G298 (kcal/mol) = -57.96
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+HCOX(280)=H*(10)+CO2XX(52) 2.391307e+24 -0.188 37.177
791. HOX2(281) + CO*(14) ⇔ H*(10) + CO2XX(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -48.48
S298 (cal/mol*K) = -13.11
G298 (kcal/mol) = -44.57
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW HOX2(281)+CO*(14)=H*(10)+CO2XX(52) 2.391307e+24 -0.188 37.177
792. H*(10) + CO2XX(52) ⇔ X(1) + HOCOXX(65) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.7+3.4+8.1+10.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(270.068,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;H-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 64.55
S298 (cal/mol*K) = 8.15
G298 (kcal/mol) = 62.12
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), HOCOXX(65); CO2XX(52), HOCOXX(65); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;H-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta H*(10)+CO2XX(52)=X(1)+HOCOXX(65) 3.048000e+21 0.000 64.548
793. X(1) + SX(282) ⇔ H*(10) + CO2XX(52) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.5+13.5+14.8+15.5
SurfaceArrhenius(A=(2.99831e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -52.71
S298 (cal/mol*K) = -21.08
G298 (kcal/mol) = -46.43
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(282), CO2XX(52); SX(282), H*(10); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+SX(282)=H*(10)+CO2XX(52) 2.998309e+21 0.000 18.140 DUPLICATE
794. X(1) + HOCOX(283) ⇔ H*(10) + CO2XX(52) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.5+13.5+14.8+15.5
SurfaceArrhenius(A=(2.99831e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -48.96
S298 (cal/mol*K) = -21.34
G298 (kcal/mol) = -42.60
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: HOCOX(283), CO2XX(52); HOCOX(283), H*(10); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+HOCOX(283)=H*(10)+CO2XX(52) 2.998309e+21 0.000 18.140 DUPLICATE
795. X(1) + HOCOX(283) ⇔ H*(10) + CO2XX(52) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+12.5+14.1+14.9
SurfaceArrhenius(A=(3.67e+17,'m^2/(mol*s)'), n=-0.086, Ea=(92.9,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 29 used for O-H;VacantSite Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -48.96
S298 (cal/mol*K) = -21.34
G298 (kcal/mol) = -42.60
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: HOCOX(283), H*(10); HOCOX(283), CO2XX(52); ! From training reaction 29 used for O-H;VacantSite ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+HOCOX(283)=H*(10)+CO2XX(52) 3.670000e+21 -0.086 22.204 DUPLICATE
796. X(1) + SX(282) ⇔ H*(10) + CO2XX(52) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+13.9+14.9+15.4
SurfaceArrhenius(A=(3.85e+16,'m^2/(mol*s)'), n=0.087, Ea=(55.8,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 12 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -52.71
S298 (cal/mol*K) = -21.08
G298 (kcal/mol) = -46.43
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(282), H*(10); SX(282), CO2XX(52); ! From training reaction 12 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+SX(282)=H*(10)+CO2XX(52) 3.850000e+20 0.087 13.337 DUPLICATE
797. O2X2(185) + CO*(14) ⇔ O*(11) + CO2XX(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -82.99
S298 (cal/mol*K) = -9.34
G298 (kcal/mol) = -80.21
! Template reaction: Surface_Abstraction ! Flux pairs: O2X2(185), CO2XX(52); CO*(14), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(185)+CO*(14)=O*(11)+CO2XX(52) 2.780000e+21 0.101 4.541
798. X(1) + CO3X2(284) ⇔ O*(11) + CO2XX(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.1+15.7+16.2+16.5
SurfaceArrhenius(A=(4.5e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -107.19
S298 (cal/mol*K) = -22.16
G298 (kcal/mol) = -100.59
! Template reaction: Surface_Dissociation ! Flux pairs: CO3X2(284), CO2XX(52); CO3X2(284), O*(11); ! Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+CO3X2(284)=O*(11)+CO2XX(52) 4.500000e+20 0.188 7.075
799. X(1) + CO3X2(285) ⇔ O*(11) + CO2XX(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -157.08
S298 (cal/mol*K) = -25.85
G298 (kcal/mol) = -149.38
! Template reaction: Surface_Dissociation ! Flux pairs: CO3X2(285), CO2XX(52); CO3X2(285), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CO3X2(285)=O*(11)+CO2XX(52) 2.250000e+20 0.188 7.075
800. O*(11) + HOCOX(283) ⇔ OH*(12) + CO2XX(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.54
S298 (cal/mol*K) = -16.93
G298 (kcal/mol) = -40.50
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+HOCOX(283)=OH*(12)+CO2XX(52) 4.070000e+24 -0.274 52.199 DUPLICATE
801. HO2X(286) + CO*(14) ⇔ OH*(12) + CO2XX(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -122.25
S298 (cal/mol*K) = -13.62
G298 (kcal/mol) = -118.19
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW HO2X(286)+CO*(14)=OH*(12)+CO2XX(52) 4.070000e+24 -0.274 52.199
802. O*(11) + SX(282) ⇔ OH*(12) + CO2XX(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 21 used for C-R;*=O Exact match found for rate rule [C-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -49.29
S298 (cal/mol*K) = -16.67
G298 (kcal/mol) = -44.32
! Template reaction: Surface_Abstraction_vdW ! From training reaction 21 used for C-R;*=O ! Exact match found for rate rule [C-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(282)=OH*(12)+CO2XX(52) 1.405000e+24 -0.101 22.156
803. O*(11) + HOCOX(283) ⇔ OH*(12) + CO2XX(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 34 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.54
S298 (cal/mol*K) = -16.93
G298 (kcal/mol) = -40.50
! Template reaction: Surface_Abstraction_vdW ! From training reaction 34 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+HOCOX(283)=OH*(12)+CO2XX(52) 4.070000e+24 -0.274 52.199 DUPLICATE
804. OH*(12) + CO2XX(52) ⇔ X(1) + SX(287) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -37.5-10.0-0.8+3.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(525.945,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 125.70
S298 (cal/mol*K) = 6.37
G298 (kcal/mol) = 123.81
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(287); CO2XX(52), SX(287); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta OH*(12)+CO2XX(52)=X(1)+SX(287) 3.048000e+21 0.000 125.704
805. X(1) + SX(288) ⇔ OH*(12) + CO2XX(52) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -34.19
S298 (cal/mol*K) = -17.56
G298 (kcal/mol) = -28.96
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(288), CO2XX(52); SX(288), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(288)=OH*(12)+CO2XX(52) 5.996619e+21 0.000 18.140
806. X(1) + SX(289) ⇔ OH*(12) + CO2XX(52) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -110.12
S298 (cal/mol*K) = -19.56
G298 (kcal/mol) = -104.29
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(289), CO2XX(52); SX(289), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(289)=OH*(12)+CO2XX(52) 5.996619e+21 0.000 18.140
807. OH*(12) + SX(282) ⇔ H2O*(13) + CO2XX(52) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -149.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -71.34
S298 (cal/mol*K) = -8.28
G298 (kcal/mol) = -68.87
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -149.2 to 0.0 kJ/mol. OH*(12)+SX(282)=H2O*(13)+CO2XX(52) 1.000000e+17 0.000 0.000
808. OH*(12) + HOCOX(283) ⇔ H2O*(13) + CO2XX(52) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -141.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -67.59
S298 (cal/mol*K) = -8.54
G298 (kcal/mol) = -65.04
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -141.4 to 0.0 kJ/mol. OH*(12)+HOCOX(283)=H2O*(13)+CO2XX(52) 1.000000e+17 0.000 0.000
809. H*(10) + SX(288) ⇔ H2O*(13) + CO2XX(52) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -110.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -52.82
S298 (cal/mol*K) = -4.76
G298 (kcal/mol) = -51.40
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -110.5 to 0.0 kJ/mol. H*(10)+SX(288)=H2O*(13)+CO2XX(52) 1.000000e+17 0.000 0.000
810. H*(10) + SX(289) ⇔ H2O*(13) + CO2XX(52) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -269.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -128.74
S298 (cal/mol*K) = -6.75
G298 (kcal/mol) = -126.73
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -269.3 to 0.0 kJ/mol. H*(10)+SX(289)=H2O*(13)+CO2XX(52) 1.000000e+17 0.000 0.000
811. O*(11) + SX(204) ⇔ CO*(14) + CO2XX(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+14.8+15.8+16.3
SurfaceArrhenius(A=(1.05939e+18,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -127.50
S298 (cal/mol*K) = -8.68
G298 (kcal/mol) = -124.91
! Template reaction: Surface_Abstraction ! Flux pairs: SX(204), CO2XX(52); O*(11), CO*(14); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O*(11)+SX(204)=CO*(14)+CO2XX(52) 1.059387e+22 -0.037 14.364
812. X(1) + SX(290) ⇔ CO*(14) + CO2XX(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -110.20
S298 (cal/mol*K) = -14.55
G298 (kcal/mol) = -105.86
! Template reaction: Surface_Dissociation ! Flux pairs: SX(290), CO2XX(52); SX(290), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(290)=CO*(14)+CO2XX(52) 7.359755e+22 -0.106 6.489
813. X(1) + SX(291) ⇔ CO*(14) + CO2XX(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+17.0+17.9+18.3
SurfaceArrhenius(A=(2.92e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -127.53
S298 (cal/mol*K) = -28.07
G298 (kcal/mol) = -119.16
! Template reaction: Surface_Dissociation ! Flux pairs: SX(291), CO2XX(52); SX(291), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(291)=CO*(14)+CO2XX(52) 2.920000e+24 -0.213 12.978
814. CO*(14) + CO2XX(52) ⇔ X(1) + SX(292) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -93.0-37.8-19.3-10.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(1057.5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 252.75
S298 (cal/mol*K) = 0.07
G298 (kcal/mol) = 252.73
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2XX(52), SX(292); CO*(14), SX(292); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+CO2XX(52)=X(1)+SX(292) 3.048000e+21 0.000 252.748
815. CO*(14) + CO2XX(52) ⇔ X(1) + SX(293) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -55.0-18.7-6.7-0.6
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(693.392,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta Ea raised from 692.6 to 693.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 165.55
S298 (cal/mol*K) = 25.77
G298 (kcal/mol) = 157.87
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2XX(52), SX(293); CO*(14), SX(293); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta ! Ea raised from 692.6 to 693.4 kJ/mol to match endothermicity of reaction. CO*(14)+CO2XX(52)=X(1)+SX(293) 3.048000e+21 0.000 165.725
816. CO2*(15) + CO2XX(52) ⇔ X(1) + SX(265) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.4-7.1+1.6+6.0
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(506.72,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 121.11
S298 (cal/mol*K) = 15.33
G298 (kcal/mol) = 116.54
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2XX(52), SX(265); CO2*(15), SX(265); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CO2XX(52)=X(1)+SX(265) 6.250000e+24 -0.475 121.109
817. CO2*(15) + CO2XX(52) ⇔ X(1) + SX(266) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.9-5.8+2.5+6.6
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(482.368,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 115.29
S298 (cal/mol*K) = 17.60
G298 (kcal/mol) = 110.04
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2XX(52), SX(266); CO2*(15), SX(266); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CO2XX(52)=X(1)+SX(266) 6.250000e+24 -0.475 115.289 DUPLICATE
818. CO2*(15) + CO2XX(52) ⇔ X(1) + SX(266) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.9-5.8+2.5+6.6
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(482.368,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 115.29
S298 (cal/mol*K) = 17.60
G298 (kcal/mol) = 110.04
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2XX(52), SX(266); CO2*(15), SX(266); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CO2XX(52)=X(1)+SX(266) 6.250000e+24 -0.475 115.289 DUPLICATE
819. CO2*(15) + CO2XX(52) ⇔ X(1) + SX(267) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -42.5-11.6-1.4+3.7
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(593.661,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 592.5 to 593.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 141.61
S298 (cal/mol*K) = 9.71
G298 (kcal/mol) = 138.71
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2XX(52), SX(267); CO2*(15), SX(267); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 592.5 to 593.7 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2XX(52)=X(1)+SX(267) 6.250000e+24 -0.475 141.888
820. CO2*(15) + CO2XX(52) ⇔ O*(11) + SX(290) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.5-9.0-0.5+3.8
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(489.149,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 116.91
S298 (cal/mol*K) = -0.77
G298 (kcal/mol) = 117.14
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CO2XX(52)=O*(11)+SX(290) 3.690000e+20 0.000 116.910
821. CO2*(15) + CO2XX(52) ⇔ CO*(14) + CO3X2(284) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.2-8.3-0.0+4.1
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(476.58,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 113.91
S298 (cal/mol*K) = 6.84
G298 (kcal/mol) = 111.87
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CO2XX(52)=CO*(14)+CO3X2(284) 3.690000e+20 0.000 113.905
822. CO2*(15) + CO2XX(52) ⇔ O*(11) + SX(291) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -42.1-12.8-3.0+1.9
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(561.675,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 134.24
S298 (cal/mol*K) = 12.75
G298 (kcal/mol) = 130.44
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CO2XX(52)=O*(11)+SX(291) 3.690000e+20 0.000 134.243
823. CO2*(15) + CO2XX(52) ⇔ CO*(14) + CO3X2(285) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -55.0-19.2-7.3-1.3
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(685.325,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 163.80
S298 (cal/mol*K) = 10.53
G298 (kcal/mol) = 160.66
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CO2XX(52)=CO*(14)+CO3X2(285) 3.690000e+20 0.000 163.797
824. O*(11) + SX(294) ⇔ CO2XX(52) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -75.96
S298 (cal/mol*K) = -11.68
G298 (kcal/mol) = -72.48
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(294)=CO2XX(52)+HCO*(16) 1.405000e+24 -0.101 22.156
825. CO*(14) + SX(282) ⇔ CO2XX(52) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -48.45
S298 (cal/mol*K) = -14.53
G298 (kcal/mol) = -44.12
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(282)=CO2XX(52)+HCO*(16) 1.405000e+24 -0.101 22.156 DUPLICATE
826. CO*(14) + SX(282) ⇔ CO2XX(52) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -48.45
S298 (cal/mol*K) = -14.53
G298 (kcal/mol) = -44.12
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(282)=CO2XX(52)+HCO*(16) 1.405000e+24 -0.101 22.156 DUPLICATE
827. CO*(14) + HOCOX(283) ⇔ CO2XX(52) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -44.70
S298 (cal/mol*K) = -14.79
G298 (kcal/mol) = -40.30
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CO*(14)+HOCOX(283)=CO2XX(52)+HCO*(16) 4.070000e+24 -0.274 52.199
828. CO2XX(52) + HCO*(16) ⇔ X(1) + SX(295) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -48.3-15.4-4.4+1.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(629.58,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 629.5 to 629.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 150.46
S298 (cal/mol*K) = 13.30
G298 (kcal/mol) = 146.50
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2XX(52), SX(295); HCO*(16), SX(295); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 629.5 to 629.6 kJ/mol to match endothermicity of reaction. CO2XX(52)+HCO*(16)=X(1)+SX(295) 3.048000e+21 0.000 150.473
829. CO2XX(52) + HCO*(16) ⇔ X(1) + SX(296) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -61.2-21.9-8.7-2.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(753.222,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 752.2 to 753.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 179.78
S298 (cal/mol*K) = 10.27
G298 (kcal/mol) = 176.72
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2XX(52), SX(296); HCO*(16), SX(296); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 752.2 to 753.2 kJ/mol to match endothermicity of reaction. CO2XX(52)+HCO*(16)=X(1)+SX(296) 3.048000e+21 0.000 180.024
830. CO2XX(52) + HCO*(16) ⇔ X(1) + SX(297) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.5-0.5+5.5+8.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(344.842,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 344.5 to 344.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 82.34
S298 (cal/mol*K) = 9.71
G298 (kcal/mol) = 79.45
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(297); CO2XX(52), SX(297); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 344.5 to 344.8 kJ/mol to match endothermicity of reaction. CO2XX(52)+HCO*(16)=X(1)+SX(297) 3.048000e+21 0.000 82.419
831. X(1) + SX(298) ⇔ CO2XX(52) + HCO*(16) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -73.34
S298 (cal/mol*K) = -19.55
G298 (kcal/mol) = -67.52
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(298), CO2XX(52); SX(298), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(298)=CO2XX(52)+HCO*(16) 5.996619e+21 0.000 18.140
832. X(1) + SX(299) ⇔ CO2XX(52) + HCO*(16) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -66.76
S298 (cal/mol*K) = -22.90
G298 (kcal/mol) = -59.93
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(299), CO2XX(52); SX(299), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(299)=CO2XX(52)+HCO*(16) 5.996619e+21 0.000 18.140
833. O*(11) + SX(299) ⇔ CO2XX(52) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -76.38
S298 (cal/mol*K) = -28.68
G298 (kcal/mol) = -67.84
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(299)=CO2XX(52)+HCOO*(17) 4.070000e+24 -0.274 52.199 DUPLICATE
834. CO*(14) + SX(300) ⇔ CO2XX(52) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -146.46
S298 (cal/mol*K) = -19.56
G298 (kcal/mol) = -140.63
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(300)=CO2XX(52)+HCOO*(17) 4.070000e+24 -0.274 52.199
835. O*(11) + SX(298) ⇔ CO2XX(52) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -82.97
S298 (cal/mol*K) = -25.33
G298 (kcal/mol) = -75.42
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(298)=CO2XX(52)+HCOO*(17) 1.405000e+24 -0.101 22.156
836. O*(11) + SX(299) ⇔ CO2XX(52) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -76.38
S298 (cal/mol*K) = -28.68
G298 (kcal/mol) = -67.84
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(299)=CO2XX(52)+HCOO*(17) 4.070000e+24 -0.274 52.199 DUPLICATE
837. CO2XX(52) + HCOO*(17) ⇔ X(1) + SX(301) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.1-4.3+2.9+6.6
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(417.617,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 415.6 to 417.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 99.33
S298 (cal/mol*K) = 11.07
G298 (kcal/mol) = 96.04
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(301); CO2XX(52), SX(301); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 415.6 to 417.6 kJ/mol to match endothermicity of reaction. CO2XX(52)+HCOO*(17)=X(1)+SX(301) 3.048000e+21 0.000 99.813
838. X(1) + SX(302) ⇔ CO2XX(52) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -64.21
S298 (cal/mol*K) = -31.00
G298 (kcal/mol) = -54.97
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(302), CO2XX(52); SX(302), HCOO*(17); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(302)=CO2XX(52)+HCOO*(17) 5.996619e+21 0.000 18.140
839. X(1) + SX(303) ⇔ CO2XX(52) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -83.75
S298 (cal/mol*K) = -24.26
G298 (kcal/mol) = -76.52
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(303), CO2XX(52); SX(303), HCOO*(17); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(303)=CO2XX(52)+HCOO*(17) 5.996619e+21 0.000 18.140
840. CO2*(15) + SX(282) ⇔ CO2XX(52) + HCOO*(17) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -51.36
S298 (cal/mol*K) = -35.63
G298 (kcal/mol) = -40.74
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(282)=CO2XX(52)+HCOO*(17) 2.000000e+17 0.000 0.000
841. CO2*(15) + HOCOX(283) ⇔ CO2XX(52) + HCOO*(17) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -47.61
S298 (cal/mol*K) = -35.89
G298 (kcal/mol) = -36.92
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HOCOX(283)=CO2XX(52)+HCOO*(17) 2.000000e+17 0.000 0.000
842. O*(11) + SX(304) ⇔ CO2XX(52) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -66.11
S298 (cal/mol*K) = -11.27
G298 (kcal/mol) = -62.76
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(304)=CO2XX(52)+COOH*(18) 1.405000e+24 -0.101 22.156
843. CO*(14) + SX(288) ⇔ CO2XX(52) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -39.51
S298 (cal/mol*K) = -11.49
G298 (kcal/mol) = -36.09
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(288)=CO2XX(52)+COOH*(18) 1.405000e+24 -0.101 22.156 DUPLICATE
844. CO*(14) + SX(288) ⇔ CO2XX(52) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -39.51
S298 (cal/mol*K) = -11.49
G298 (kcal/mol) = -36.09
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CO*(14)+SX(288)=CO2XX(52)+COOH*(18) 1.405000e+24 -0.101 22.156 DUPLICATE
845. CO*(14) + SX(289) ⇔ CO2XX(52) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -115.44
S298 (cal/mol*K) = -13.49
G298 (kcal/mol) = -111.42
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(289)=CO2XX(52)+COOH*(18) 4.070000e+24 -0.274 52.199
846. CO2XX(52) + COOH*(18) ⇔ X(1) + SX(305) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -37.6-10.1-0.9+3.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(527.277,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 526.4 to 527.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 125.81
S298 (cal/mol*K) = 6.93
G298 (kcal/mol) = 123.75
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2XX(52), SX(305); COOH*(18), SX(305); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 526.4 to 527.3 kJ/mol to match endothermicity of reaction. CO2XX(52)+COOH*(18)=X(1)+SX(305) 3.048000e+21 0.000 126.022
847. CO2XX(52) + COOH*(18) ⇔ X(1) + SX(306) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -62.6-22.6-9.2-2.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(766.868,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 183.29
S298 (cal/mol*K) = 6.85
G298 (kcal/mol) = 181.24
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2XX(52), SX(306); COOH*(18), SX(306); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta CO2XX(52)+COOH*(18)=X(1)+SX(306) 3.048000e+21 0.000 183.286
848. CO2XX(52) + COOH*(18) ⇔ X(1) + SX(307) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.3+1.1+6.5+9.3
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(314.208,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 75.10
S298 (cal/mol*K) = 8.16
G298 (kcal/mol) = 72.66
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(307); CO2XX(52), SX(307); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta CO2XX(52)+COOH*(18)=X(1)+SX(307) 3.048000e+21 0.000 75.097
849. X(1) + SX(308) ⇔ CO2XX(52) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -60.89
S298 (cal/mol*K) = -18.07
G298 (kcal/mol) = -55.50
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(308), CO2XX(52); SX(308), COOH*(18); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(308)=CO2XX(52)+COOH*(18) 5.996619e+21 0.000 18.140
850. X(1) + SX(309) ⇔ CO2XX(52) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -59.51
S298 (cal/mol*K) = -21.35
G298 (kcal/mol) = -53.15
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(309), CO2XX(52); SX(309), COOH*(18); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(309)=CO2XX(52)+COOH*(18) 5.996619e+21 0.000 18.140
851. CO2*(15) + SX(282) ⇔ CO2XX(52) + COOH*(18) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -47.90
S298 (cal/mol*K) = -25.92
G298 (kcal/mol) = -40.17
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(282)=CO2XX(52)+COOH*(18) 2.000000e+17 0.000 0.000
852. CO2*(15) + HOCOX(283) ⇔ CO2XX(52) + COOH*(18) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -44.15
S298 (cal/mol*K) = -26.18
G298 (kcal/mol) = -36.35
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HOCOX(283)=CO2XX(52)+COOH*(18) 2.000000e+17 0.000 0.000
853. OH*(12) + SX(298) ⇔ CO2XX(52) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -180.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -86.24
S298 (cal/mol*K) = -18.72
G298 (kcal/mol) = -80.66
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -180.4 to 0.0 kJ/mol. OH*(12)+SX(298)=CO2XX(52)+HCOOH*(19) 1.000000e+17 0.000 0.000
854. OH*(12) + SX(299) ⇔ CO2XX(52) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -166.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -79.65
S298 (cal/mol*K) = -22.07
G298 (kcal/mol) = -73.07
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -166.6 to 0.0 kJ/mol. OH*(12)+SX(299)=CO2XX(52)+HCOOH*(19) 1.000000e+17 0.000 0.000
855. HCOO*(17) + SX(282) ⇔ CO2XX(52) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_Single_vdW Ea raised from -109.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -52.56
S298 (cal/mol*K) = -10.06
G298 (kcal/mol) = -49.56
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -109.9 to 0.0 kJ/mol. HCOO*(17)+SX(282)=CO2XX(52)+HCOOH*(19) 1.000000e+17 0.000 0.000
856. HCOO*(17) + HOCOX(283) ⇔ CO2XX(52) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -102.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -48.81
S298 (cal/mol*K) = -10.32
G298 (kcal/mol) = -45.73
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -102.1 to 0.0 kJ/mol. HCOO*(17)+HOCOX(283)=CO2XX(52)+HCOOH*(19) 1.000000e+17 0.000 0.000
857. HCO*(16) + SX(288) ⇔ CO2XX(52) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -98.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -47.09
S298 (cal/mol*K) = -16.74
G298 (kcal/mol) = -42.10
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -98.5 to 0.0 kJ/mol. HCO*(16)+SX(288)=CO2XX(52)+HCOOH*(19) 1.000000e+17 0.000 0.000
858. HCO*(16) + SX(289) ⇔ CO2XX(52) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -257.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -123.01
S298 (cal/mol*K) = -18.73
G298 (kcal/mol) = -117.43
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -257.3 to 0.0 kJ/mol. HCO*(16)+SX(289)=CO2XX(52)+HCOOH*(19) 1.000000e+17 0.000 0.000
859. COOH*(18) + SX(282) ⇔ CO2XX(52) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -117.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -56.02
S298 (cal/mol*K) = -19.77
G298 (kcal/mol) = -50.13
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -117.2 to 0.0 kJ/mol. COOH*(18)+SX(282)=CO2XX(52)+HCOOH*(19) 1.000000e+17 0.000 0.000
860. COOH*(18) + HOCOX(283) ⇔ CO2XX(52) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -109.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -52.27
S298 (cal/mol*K) = -20.03
G298 (kcal/mol) = -46.30
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -109.4 to 0.0 kJ/mol. COOH*(18)+HOCOX(283)=CO2XX(52)+HCOOH*(19) 1.000000e+17 0.000 0.000
861. H*(10) + SX(308) ⇔ CO2XX(52) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -134.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -64.20
S298 (cal/mol*K) = -16.76
G298 (kcal/mol) = -59.21
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -134.3 to 0.0 kJ/mol. H*(10)+SX(308)=CO2XX(52)+HCOOH*(19) 1.000000e+17 0.000 0.000
862. H*(10) + SX(309) ⇔ CO2XX(52) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -131.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -62.82
S298 (cal/mol*K) = -20.05
G298 (kcal/mol) = -56.85
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -131.4 to 0.0 kJ/mol. H*(10)+SX(309)=CO2XX(52)+HCOOH*(19) 1.000000e+17 0.000 0.000
863. H*(10) + SX(302) ⇔ CO2XX(52) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -134.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -64.06
S298 (cal/mol*K) = -19.97
G298 (kcal/mol) = -58.10
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -134.0 to 0.0 kJ/mol. H*(10)+SX(302)=CO2XX(52)+HCOOH*(19) 1.000000e+17 0.000 0.000
864. H*(10) + SX(303) ⇔ CO2XX(52) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -174.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -83.59
S298 (cal/mol*K) = -13.23
G298 (kcal/mol) = -79.65
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -174.9 to 0.0 kJ/mol. H*(10)+SX(303)=CO2XX(52)+HCOOH*(19) 1.000000e+17 0.000 0.000
865. CO2XX(52) + HCOOH*(19) ⇔ X(1) + SX(272) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.3-2.2+4.8+8.3
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(407.368,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 404.7 to 407.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 96.73
S298 (cal/mol*K) = 24.28
G298 (kcal/mol) = 89.49
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2XX(52), SX(272); HCOOH*(19), SX(272); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 404.7 to 407.4 kJ/mol to match endothermicity of reaction. CO2XX(52)+HCOOH*(19)=X(1)+SX(272) 3.125000e+24 -0.475 97.363
866. CO2XX(52) + HCOOH*(19) ⇔ X(1) + SX(273) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.4-4.7+3.1+7.0
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(455.363,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 452.3 to 455.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 108.10
S298 (cal/mol*K) = 24.67
G298 (kcal/mol) = 100.75
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2XX(52), SX(273); HCOOH*(19), SX(273); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 452.3 to 455.4 kJ/mol to match endothermicity of reaction. CO2XX(52)+HCOOH*(19)=X(1)+SX(273) 3.125000e+24 -0.475 108.834
867. CO2XX(52) + HCOOH*(19) ⇔ X(1) + SX(274) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.3-2.7+4.5+8.0
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(416.566,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 413.7 to 416.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 98.88
S298 (cal/mol*K) = 19.91
G298 (kcal/mol) = 92.95
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2XX(52), SX(274); HCOOH*(19), SX(274); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 413.7 to 416.6 kJ/mol to match endothermicity of reaction. CO2XX(52)+HCOOH*(19)=X(1)+SX(274) 3.125000e+24 -0.475 99.562
868. CO2XX(52) + HCOOH*(19) ⇔ X(1) + SX(275) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -49.3-15.2-3.8+1.8
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(655.675,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 654.2 to 655.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 156.35
S298 (cal/mol*K) = 19.83
G298 (kcal/mol) = 150.44
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2XX(52), SX(275); HCOOH*(19), SX(275); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 654.2 to 655.7 kJ/mol to match endothermicity of reaction. CO2XX(52)+HCOOH*(19)=X(1)+SX(275) 3.125000e+24 -0.475 156.710
869. CO2XX(52) + HCOOH*(19) ⇔ O*(11) + SX(310) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.6-8.1-0.0+4.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(467.417,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 466.6 to 467.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 111.51
S298 (cal/mol*K) = 20.61
G298 (kcal/mol) = 105.37
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 466.6 to 467.4 kJ/mol to match endothermicity of reaction. CO2XX(52)+HCOOH*(19)=O*(11)+SX(310) 1.845000e+20 0.000 111.715
870. CO2XX(52) + HCOOH*(19) ⇔ CO*(14) + SX(311) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.3-5.0+2.1+5.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(407.912,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 97.49
S298 (cal/mol*K) = 21.95
G298 (kcal/mol) = 90.95
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CO2XX(52)+HCOOH*(19)=CO*(14)+SX(311) 1.845000e+20 0.000 97.493
871. CO2XX(52) + HCOOH*(19) ⇔ O*(11) + SX(312) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.3-9.5-0.9+3.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(493.808,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 493.0 to 493.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 117.83
S298 (cal/mol*K) = 16.43
G298 (kcal/mol) = 112.94
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 493.0 to 493.8 kJ/mol to match endothermicity of reaction. CO2XX(52)+HCOOH*(19)=O*(11)+SX(312) 1.845000e+20 0.000 118.023
872. CO2XX(52) + HCOOH*(19) ⇔ CO*(14) + SX(313) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.1-15.4-4.9+0.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(606.418,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 144.94
S298 (cal/mol*K) = 21.54
G298 (kcal/mol) = 138.52
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CO2XX(52)+HCOOH*(19)=CO*(14)+SX(313) 1.845000e+20 0.000 144.937
873. HCO*(16) + SX(282) ⇔ CO2XX(52) + CH2O*(20) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -98.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -47.25
S298 (cal/mol*K) = -6.14
G298 (kcal/mol) = -45.42
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -98.9 to 0.0 kJ/mol. HCO*(16)+SX(282)=CO2XX(52)+CH2O*(20) 1.000000e+17 0.000 0.000
874. HCO*(16) + HOCOX(283) ⇔ CO2XX(52) + CH2O*(20) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -91.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -43.50
S298 (cal/mol*K) = -6.40
G298 (kcal/mol) = -41.60
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -91.0 to 0.0 kJ/mol. HCO*(16)+HOCOX(283)=CO2XX(52)+CH2O*(20) 1.000000e+17 0.000 0.000
875. H*(10) + SX(298) ⇔ CO2XX(52) + CH2O*(20) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -142.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -67.89
S298 (cal/mol*K) = -4.61
G298 (kcal/mol) = -66.51
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -142.0 to 0.0 kJ/mol. H*(10)+SX(298)=CO2XX(52)+CH2O*(20) 1.000000e+17 0.000 0.000
876. H*(10) + SX(299) ⇔ CO2XX(52) + CH2O*(20) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -128.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -61.30
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = -58.93
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -128.2 to 0.0 kJ/mol. H*(10)+SX(299)=CO2XX(52)+CH2O*(20) 1.000000e+17 0.000 0.000
877. CO2XX(52) + CH2O*(20) ⇔ X(1) + SX(268) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.3-3.7+3.8+7.5
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(435.761,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 104.15
S298 (cal/mol*K) = -0.53
G298 (kcal/mol) = 104.31
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2XX(52), SX(268); CH2O*(20), SX(268); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CO2XX(52)+CH2O*(20)=X(1)+SX(268) 3.125000e+24 -0.475 104.149
878. CO2XX(52) + CH2O*(20) ⇔ X(1) + SX(269) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.6-1.8+5.1+8.5
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(399.889,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 397.6 to 399.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 95.04
S298 (cal/mol*K) = 3.32
G298 (kcal/mol) = 94.05
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2XX(52), SX(269); CH2O*(20), SX(269); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 397.6 to 399.9 kJ/mol to match endothermicity of reaction. CO2XX(52)+CH2O*(20)=X(1)+SX(269) 3.125000e+24 -0.475 95.576
879. CO2XX(52) + CH2O*(20) ⇔ X(1) + SX(270) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.8+0.1+6.3+9.4
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(363.56,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 362.8 to 363.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 86.72
S298 (cal/mol*K) = -3.84
G298 (kcal/mol) = 87.87
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2XX(52), SX(270); CH2O*(20), SX(270); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 362.8 to 363.6 kJ/mol to match endothermicity of reaction. CO2XX(52)+CH2O*(20)=X(1)+SX(270) 3.125000e+24 -0.475 86.893
880. CO2XX(52) + CH2O*(20) ⇔ X(1) + SX(271) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -44.2-12.6-2.2+3.1
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(607.07,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 605.9 to 607.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 144.80
S298 (cal/mol*K) = 3.01
G298 (kcal/mol) = 143.91
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2XX(52), SX(271); CH2O*(20), SX(271); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 605.9 to 607.1 kJ/mol to match endothermicity of reaction. CO2XX(52)+CH2O*(20)=X(1)+SX(271) 3.125000e+24 -0.475 145.093
881. CO2XX(52) + CH2O*(20) ⇔ O*(11) + SX(314) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.4-6.1+1.4+5.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(427.988,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 102.29
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = 102.59
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CO2XX(52)+CH2O*(20)=O*(11)+SX(314) 1.845000e+20 0.000 102.292
882. CO2XX(52) + CH2O*(20) ⇔ CO*(14) + SX(315) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.8-2.7+3.6+6.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(363.985,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 86.99
S298 (cal/mol*K) = 1.13
G298 (kcal/mol) = 86.66
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CO2XX(52)+CH2O*(20)=CO*(14)+SX(315) 1.845000e+20 0.000 86.994
883. CO2XX(52) + CH2O*(20) ⇔ O*(11) + SX(316) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.3-7.0+0.8+4.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(445.283,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 106.43
S298 (cal/mol*K) = -5.34
G298 (kcal/mol) = 108.02
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CO2XX(52)+CH2O*(20)=O*(11)+SX(316) 1.845000e+20 0.000 106.425
884. CO2XX(52) + CH2O*(20) ⇔ CO*(14) + SX(317) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -42.0-12.8-3.1+1.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(557.376,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 133.22
S298 (cal/mol*K) = 1.06
G298 (kcal/mol) = 132.90
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CO2XX(52)+CH2O*(20)=CO*(14)+SX(317) 1.845000e+20 0.000 133.216
885. O*(11) + SX(318) ⇔ CO2XX(52) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.54
S298 (cal/mol*K) = -19.74
G298 (kcal/mol) = -46.65
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(318)=CO2XX(52)+CH3O*(21) 4.070000e+24 -0.274 52.199 DUPLICATE
886. CO*(14) + SX(319) ⇔ CO2XX(52) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -123.54
S298 (cal/mol*K) = -15.99
G298 (kcal/mol) = -118.77
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(319)=CO2XX(52)+CH3O*(21) 4.070000e+24 -0.274 52.199
887. O*(11) + SX(320) ⇔ CO2XX(52) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -35.57
S298 (cal/mol*K) = -15.81
G298 (kcal/mol) = -30.86
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(320)=CO2XX(52)+CH3O*(21) 1.405000e+24 -0.101 22.156
888. O*(11) + SX(318) ⇔ CO2XX(52) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.54
S298 (cal/mol*K) = -19.74
G298 (kcal/mol) = -46.65
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(318)=CO2XX(52)+CH3O*(21) 4.070000e+24 -0.274 52.199 DUPLICATE
889. CO2XX(52) + CH3O*(21) ⇔ X(1) + SX(321) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.0-5.7+2.0+5.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(444.786,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 443.9 to 444.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 106.09
S298 (cal/mol*K) = 7.18
G298 (kcal/mol) = 103.95
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(21), SX(321); CO2XX(52), SX(321); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 443.9 to 444.8 kJ/mol to match endothermicity of reaction. CO2XX(52)+CH3O*(21)=X(1)+SX(321) 3.048000e+21 0.000 106.306
890. X(1) + SX(322) ⇔ CO2XX(52) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -39.81
S298 (cal/mol*K) = -19.29
G298 (kcal/mol) = -34.06
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(322), CO2XX(52); SX(322), CH3O*(21); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(322)=CO2XX(52)+CH3O*(21) 5.996619e+21 0.000 18.140
891. X(1) + SX(323) ⇔ CO2XX(52) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -90.50
S298 (cal/mol*K) = -20.37
G298 (kcal/mol) = -84.43
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(323), CO2XX(52); SX(323), CH3O*(21); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(323)=CO2XX(52)+CH3O*(21) 5.996619e+21 0.000 18.140
892. SX(282) + CH2O*(20) ⇔ CO2XX(52) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -54.02
S298 (cal/mol*K) = -38.66
G298 (kcal/mol) = -42.50
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW SX(282)+CH2O*(20)=CO2XX(52)+CH3O*(21) 1.000000e+17 0.000 0.000
893. HOCOX(283) + CH2O*(20) ⇔ CO2XX(52) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -50.28
S298 (cal/mol*K) = -38.92
G298 (kcal/mol) = -38.68
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW HOCOX(283)+CH2O*(20)=CO2XX(52)+CH3O*(21) 1.000000e+17 0.000 0.000
894. O*(11) + SX(324) ⇔ CO2XX(52) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -43.97
S298 (cal/mol*K) = -8.64
G298 (kcal/mol) = -41.40
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(324)=CO2XX(52)+CH3O2*(22) 4.070000e+24 -0.274 52.199 DUPLICATE
895. CO*(14) + SX(325) ⇔ CO2XX(52) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -118.08
S298 (cal/mol*K) = -9.59
G298 (kcal/mol) = -115.23
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(325)=CO2XX(52)+CH3O2*(22) 4.070000e+24 -0.274 52.199
896. O*(11) + SX(326) ⇔ CO2XX(52) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -34.81
S298 (cal/mol*K) = -11.08
G298 (kcal/mol) = -31.51
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(326)=CO2XX(52)+CH3O2*(22) 1.405000e+24 -0.101 22.156
897. O*(11) + SX(324) ⇔ CO2XX(52) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -43.97
S298 (cal/mol*K) = -8.64
G298 (kcal/mol) = -41.40
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(324)=CO2XX(52)+CH3O2*(22) 4.070000e+24 -0.274 52.199 DUPLICATE
898. CO2XX(52) + CH3O2*(22) ⇔ X(1) + SX(327) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.8-4.1+3.1+6.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(414.142,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 410.4 to 414.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 98.08
S298 (cal/mol*K) = -1.16
G298 (kcal/mol) = 98.42
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(22), SX(327); CO2XX(52), SX(327); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 410.4 to 414.1 kJ/mol to match endothermicity of reaction. CO2XX(52)+CH3O2*(22)=X(1)+SX(327) 3.048000e+21 0.000 98.982
899. X(1) + SX(328) ⇔ CO2XX(52) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -31.80
S298 (cal/mol*K) = -10.95
G298 (kcal/mol) = -28.54
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(328), CO2XX(52); SX(328), CH3O2*(22); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(328)=CO2XX(52)+CH3O2*(22) 5.996619e+21 0.000 18.140
900. X(1) + SX(329) ⇔ CO2XX(52) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -82.49
S298 (cal/mol*K) = -12.03
G298 (kcal/mol) = -78.91
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(329), CO2XX(52); SX(329), CH3O2*(22); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(329)=CO2XX(52)+CH3O2*(22) 5.996619e+21 0.000 18.140
901. SX(288) + CH2O*(20) ⇔ CO2XX(52) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -33.57
S298 (cal/mol*K) = -28.52
G298 (kcal/mol) = -25.07
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW SX(288)+CH2O*(20)=CO2XX(52)+CH3O2*(22) 1.000000e+17 0.000 0.000
902. SX(289) + CH2O*(20) ⇔ CO2XX(52) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -109.49
S298 (cal/mol*K) = -30.52
G298 (kcal/mol) = -100.40
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW SX(289)+CH2O*(20)=CO2XX(52)+CH3O2*(22) 1.000000e+17 0.000 0.000
903. SX(282) + HCOOH*(19) ⇔ CO2XX(52) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -33.74
S298 (cal/mol*K) = -17.93
G298 (kcal/mol) = -28.40
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW SX(282)+HCOOH*(19)=CO2XX(52)+CH3O2*(22) 1.000000e+17 0.000 0.000
904. HOCOX(283) + HCOOH*(19) ⇔ CO2XX(52) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -29.99
S298 (cal/mol*K) = -18.19
G298 (kcal/mol) = -24.57
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW HOCOX(283)+HCOOH*(19)=CO2XX(52)+CH3O2*(22) 1.000000e+17 0.000 0.000
905. OH*(12) + SX(320) ⇔ CO2XX(52) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -110.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -52.77
S298 (cal/mol*K) = -9.18
G298 (kcal/mol) = -50.04
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -110.4 to 0.0 kJ/mol. OH*(12)+SX(320)=CO2XX(52)+CH3OH*(23) 1.000000e+17 0.000 0.000
906. OH*(12) + SX(318) ⇔ CO2XX(52) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -145.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -69.73
S298 (cal/mol*K) = -13.11
G298 (kcal/mol) = -65.83
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -145.9 to 0.0 kJ/mol. OH*(12)+SX(318)=CO2XX(52)+CH3OH*(23) 1.000000e+17 0.000 0.000
907. SX(282) + CH3O*(21) ⇔ CO2XX(52) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_Single_vdW Ea raised from -139.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -66.49
S298 (cal/mol*K) = -10.04
G298 (kcal/mol) = -63.50
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -139.1 to 0.0 kJ/mol. SX(282)+CH3O*(21)=CO2XX(52)+CH3OH*(23) 1.000000e+17 0.000 0.000
908. HOCOX(283) + CH3O*(21) ⇔ CO2XX(52) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -131.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -62.74
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -59.67
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -131.3 to 0.0 kJ/mol. HOCOX(283)+CH3O*(21)=CO2XX(52)+CH3OH*(23) 1.000000e+17 0.000 0.000
909. SX(288) + CH3X(57) ⇔ CO2XX(52) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -109.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -52.26
S298 (cal/mol*K) = -11.85
G298 (kcal/mol) = -48.73
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -109.3 to 0.0 kJ/mol. SX(288)+CH3X(57)=CO2XX(52)+CH3OH*(23) 1.000000e+17 0.000 0.000
910. SX(289) + CH3X(57) ⇔ CO2XX(52) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -268.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -128.19
S298 (cal/mol*K) = -13.84
G298 (kcal/mol) = -124.06
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -268.2 to 0.0 kJ/mol. SX(289)+CH3X(57)=CO2XX(52)+CH3OH*(23) 1.000000e+17 0.000 0.000
911. SX(282) + CH3OX(47) ⇔ CO2XX(52) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -110.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -52.81
S298 (cal/mol*K) = -10.26
G298 (kcal/mol) = -49.75
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -110.5 to 0.0 kJ/mol. SX(282)+CH3OX(47)=CO2XX(52)+CH3OH*(23) 1.000000e+17 0.000 0.000
912. HOCOX(283) + CH3OX(47) ⇔ CO2XX(52) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -102.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -49.06
S298 (cal/mol*K) = -10.52
G298 (kcal/mol) = -45.92
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -102.6 to 0.0 kJ/mol. HOCOX(283)+CH3OX(47)=CO2XX(52)+CH3OH*(23) 1.000000e+17 0.000 0.000
913. H*(10) + SX(326) ⇔ CO2XX(52) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -112.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -53.95
S298 (cal/mol*K) = -11.07
G298 (kcal/mol) = -50.65
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -112.9 to 0.0 kJ/mol. H*(10)+SX(326)=CO2XX(52)+CH3OH*(23) 1.000000e+17 0.000 0.000
914. H*(10) + SX(324) ⇔ CO2XX(52) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -132.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -63.11
S298 (cal/mol*K) = -8.63
G298 (kcal/mol) = -60.54
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -132.0 to 0.0 kJ/mol. H*(10)+SX(324)=CO2XX(52)+CH3OH*(23) 1.000000e+17 0.000 0.000
915. H*(10) + SX(322) ⇔ CO2XX(52) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -112.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -53.59
S298 (cal/mol*K) = -8.25
G298 (kcal/mol) = -51.13
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -112.1 to 0.0 kJ/mol. H*(10)+SX(322)=CO2XX(52)+CH3OH*(23) 1.000000e+17 0.000 0.000
916. H*(10) + SX(323) ⇔ CO2XX(52) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -218.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -104.28
S298 (cal/mol*K) = -9.32
G298 (kcal/mol) = -101.50
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -218.2 to 0.0 kJ/mol. H*(10)+SX(323)=CO2XX(52)+CH3OH*(23) 1.000000e+17 0.000 0.000
917. O*(11) + SX(330) ⇔ CO2XX(52) + CO2XX(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -144.00
S298 (cal/mol*K) = -21.95
G298 (kcal/mol) = -137.46
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(330)=CO2XX(52)+CO2XX(52) 1.405000e+24 -0.101 22.156
918. CO*(14) + CO3X3(331) ⇔ CO2XX(52) + CO2XX(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C=R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -141.00
S298 (cal/mol*K) = -29.56
G298 (kcal/mol) = -132.19
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+CO3X3(331)=CO2XX(52)+CO2XX(52) 2.810000e+24 -0.101 22.156
919. O*(11) + SX(332) ⇔ CO2XX(52) + CO2XX(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -161.33
S298 (cal/mol*K) = -35.47
G298 (kcal/mol) = -150.76
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(332)=CO2XX(52)+CO2XX(52) 8.140000e+24 -0.274 52.199
920. CO*(14) + CO3X3(333) ⇔ CO2XX(52) + CO2XX(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -190.89
S298 (cal/mol*K) = -33.25
G298 (kcal/mol) = -180.98
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+CO3X3(333)=CO2XX(52)+CO2XX(52) 4.070000e+24 -0.274 52.199
921. CO2XX(52) + CO2XX(52) ⇔ X(1) + SX(334) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -92.2-37.3-19.1-9.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(1049.52,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 1047.4 to 1049.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 250.34
S298 (cal/mol*K) = 32.77
G298 (kcal/mol) = 240.57
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2XX(52), SX(334); CO2XX(52), SX(334); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 1047.4 to 1049.5 kJ/mol to match endothermicity of reaction. CO2XX(52)+CO2XX(52)=X(1)+SX(334) 3.048000e+21 0.000 250.842
922. CO2XX(52) + CO2XX(52) ⇔ X(1) + SX(335) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -120.1-51.3-28.4-16.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(1316.62,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 1315.1 to 1316.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 314.32
S298 (cal/mol*K) = 22.74
G298 (kcal/mol) = 307.54
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2XX(52), SX(335); CO2XX(52), SX(335); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 1315.1 to 1316.6 kJ/mol to match endothermicity of reaction. CO2XX(52)+CO2XX(52)=X(1)+SX(335) 3.048000e+21 0.000 314.679
923. X(1) + SX(336) ⇔ CO2XX(52) + CO2XX(52) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -142.38
S298 (cal/mol*K) = -40.32
G298 (kcal/mol) = -130.36
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(336), CO2XX(52); SX(336), CO2XX(52); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(336)=CO2XX(52)+CO2XX(52) 5.996619e+21 0.000 18.140
924. X(1) + SX(337) ⇔ CO2XX(52) + CO2XX(52) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -168.70
S298 (cal/mol*K) = -32.43
G298 (kcal/mol) = -159.03
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(337), CO2XX(52); SX(337), CO2XX(52); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(337)=CO2XX(52)+CO2XX(52) 5.996619e+21 0.000 18.140
925. X(1) + SX(338) ⇔ CO2XX(52) + CO2XX(52) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -148.20
S298 (cal/mol*K) = -38.05
G298 (kcal/mol) = -136.86
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(338), CO2XX(52); SX(338), CO2XX(52); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(338)=CO2XX(52)+CO2XX(52) 5.996619e+21 0.000 18.140
926. H2X(51) + HCOOH*(19) ⇔ H*(10) + CH3O2X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+9.2+10.6+11.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(77.962,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;H-H] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 78.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.54
S298 (cal/mol*K) = -14.55
G298 (kcal/mol) = 22.88
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;H-H] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 78.0 kJ/mol to match endothermicity of reaction. H2X(51)+HCOOH*(19)=H*(10)+CH3O2X(50) 2.000000e+17 0.000 18.633
928. H2X(51) + CH3O2*(22) ⇔ H*(10) + SX(184) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [H-H;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -33.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -16.08
S298 (cal/mol*K) = 3.47
G298 (kcal/mol) = -17.11
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [H-H;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -33.6 to 0.0 kJ/mol. H2X(51)+CH3O2*(22)=H*(10)+SX(184) 2.000000e+17 0.000 0.000
929. H*(10) + SX(282) ⇔ H2X(51) + CO2XX(52) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;Abstracting] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW Ea raised from -102.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -49.06
S298 (cal/mol*K) = 0.25
G298 (kcal/mol) = -49.14
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;Abstracting] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -102.6 to 0.0 kJ/mol. H*(10)+SX(282)=H2X(51)+CO2XX(52) 1.000000e+17 0.000 0.000
930. H*(10) + HOCOX(283) ⇔ H2X(51) + CO2XX(52) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -94.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -45.32
S298 (cal/mol*K) = -0.01
G298 (kcal/mol) = -45.31
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -94.8 to 0.0 kJ/mol. H*(10)+HOCOX(283)=H2X(51)+CO2XX(52) 1.000000e+17 0.000 0.000
931. COXX(63) ⇔ O*(11) + CX(32) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.5+1.9+5.4+7.2
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(197.389,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 197.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.28
S298 (cal/mol*K) = 3.66
G298 (kcal/mol) = 45.19
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: COXX(63), O*(11); COXX(63), CX(32); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 197.4 kJ/mol to match endothermicity of reaction. COXX(63)=O*(11)+CX(32) 8.960000e+10 0.422 47.177
932. X(1) + COXX(63) ⇔ O*(11) + CX2(339) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -54.5-18.7-6.8-0.9
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(682.639,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation""")
H298 (kcal/mol) = 163.15
S298 (cal/mol*K) = 4.90
G298 (kcal/mol) = 161.70
! Template reaction: Surface_Dissociation ! Flux pairs: COXX(63), O*(11); COXX(63), CX2(339); ! Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation X(1)+COXX(63)=O*(11)+CX2(339) 2.250000e+20 0.188 163.155
933. X(1) + COXX(63) ⇔ OX2(263) + CX(32) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.2-3.4+4.2+8.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(438.116,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 437.5 to 438.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 104.57
S298 (cal/mol*K) = 4.93
G298 (kcal/mol) = 103.10
! Template reaction: Surface_Dissociation ! Flux pairs: COXX(63), CX(32); COXX(63), OX2(263); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 437.5 to 438.1 kJ/mol to match endothermicity of reaction. X(1)+COXX(63)=OX2(263)+CX(32) 1.460000e+24 -0.213 104.712
934. COXX(63) + CO2(4) ⇔ SX(292) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(887.925,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 886.1 to 887.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 211.79
S298 (cal/mol*K) = -37.91
G298 (kcal/mol) = 223.09
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(292); COXX(63), SX(292); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 886.1 to 887.9 kJ/mol to match endothermicity of reaction. COXX(63)+CO2(4)=SX(292) 1.000e-01 0.000 212.219 STICK
935. COXX(63) + CO2(4) ⇔ SX(293) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(524.784,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 521.3 to 524.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 124.59
S298 (cal/mol*K) = -12.21
G298 (kcal/mol) = 128.23
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(293); COXX(63), SX(293); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 521.3 to 524.8 kJ/mol to match endothermicity of reaction. COXX(63)+CO2(4)=SX(293) 1.000e-01 0.000 125.426 STICK
936. COXX(63) + CH2O(6) ⇔ SX(340) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(564.901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 562.3 to 564.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 134.39
S298 (cal/mol*K) = -62.35
G298 (kcal/mol) = 152.97
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(340); COXX(63), SX(340); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 562.3 to 564.9 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O(6)=SX(340) 5.000e-02 0.000 135.015 STICK
937. COXX(63) + CH2O(6) ⇔ SX(341) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(408.84,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 405.4 to 408.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 96.89
S298 (cal/mol*K) = -12.70
G298 (kcal/mol) = 100.67
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(341); COXX(63), SX(341); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 405.4 to 408.8 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O(6)=SX(341) 5.000e-02 0.000 97.715 STICK
938. COXX(63) + HCOOH(7) ⇔ SX(342) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(675.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 674.5 to 675.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 161.21
S298 (cal/mol*K) = -36.67
G298 (kcal/mol) = 172.14
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(342); COXX(63), SX(342); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 674.5 to 675.5 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH(7)=SX(342) 5.000e-02 0.000 161.448 STICK
939. COXX(63) + HCOOH(7) ⇔ SX(343) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(480.939,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 479.1 to 480.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 114.50
S298 (cal/mol*K) = -11.46
G298 (kcal/mol) = 117.92
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(343); COXX(63), SX(343); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 479.1 to 480.9 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH(7)=SX(343) 5.000e-02 0.000 114.947 STICK
940. COXX(63) + HCOOCH3(9) ⇔ SX(344) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(678.51,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 677.9 to 678.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 162.02
S298 (cal/mol*K) = -38.66
G298 (kcal/mol) = 173.55
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(344); COXX(63), SX(344); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 677.9 to 678.5 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOCH3(9)=SX(344) 5.000e-02 0.000 162.168 STICK
941. COXX(63) + HCOOCH3(9) ⇔ SX(345) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(483.948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 482.5 to 483.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 115.31
S298 (cal/mol*K) = -13.45
G298 (kcal/mol) = 119.32
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(345); COXX(63), SX(345); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 482.5 to 483.9 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOCH3(9)=SX(345) 5.000e-02 0.000 115.666 STICK
942. O*(11) + CHX(346) ⇔ H*(10) + COXX(63) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.89
S298 (cal/mol*K) = -4.67
G298 (kcal/mol) = -19.50
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+CHX(346)=H*(10)+COXX(63) 2.391307e+24 -0.188 37.177
943. HOX2(281) + CX(32) ⇔ H*(10) + COXX(63) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*$C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -60.95
S298 (cal/mol*K) = -9.37
G298 (kcal/mol) = -58.16
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*$C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW HOX2(281)+CX(32)=H*(10)+COXX(63) 2.391307e+24 -0.188 37.177
945. X(1) + CHOX2(347) ⇔ H*(10) + COXX(63) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.5+13.5+14.8+15.5
SurfaceArrhenius(A=(2.99831e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -54.10
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -51.03
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CHOX2(347), COXX(63); CHOX2(347), H*(10); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+CHOX2(347)=H*(10)+COXX(63) 2.998309e+21 0.000 18.140 DUPLICATE
946. X(1) + CHOX2(347) ⇔ H*(10) + COXX(63) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+12.5+14.1+14.9
SurfaceArrhenius(A=(3.67e+17,'m^2/(mol*s)'), n=-0.086, Ea=(92.9,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 29 used for O-H;VacantSite Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -54.10
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -51.03
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CHOX2(347), H*(10); CHOX2(347), COXX(63); ! From training reaction 29 used for O-H;VacantSite ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+CHOX2(347)=H*(10)+COXX(63) 3.670000e+21 -0.086 22.204 DUPLICATE
947. O2X2(185) + CX(32) ⇔ O*(11) + COXX(63) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -95.47
S298 (cal/mol*K) = -5.60
G298 (kcal/mol) = -93.80
! Template reaction: Surface_Abstraction ! Flux pairs: O2X2(185), COXX(63); CX(32), O*(11); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(185)+CX(32)=O*(11)+COXX(63) 4.860000e+21 -0.312 28.418
948. CO2X3(264) ⇔ O*(11) + COXX(63) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+12.5+12.6+12.6
SurfaceArrhenius(A=(1.792e+11,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -178.47
S298 (cal/mol*K) = -11.46
G298 (kcal/mol) = -175.06
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: CO2X3(264), COXX(63); CO2X3(264), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Bidentate_Dissociation CO2X3(264)=O*(11)+COXX(63) 1.792000e+11 0.422 0.000
949. X(1) + CO2X2(348) ⇔ O*(11) + COXX(63) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -112.36
S298 (cal/mol*K) = -5.45
G298 (kcal/mol) = -110.74
! Template reaction: Surface_Dissociation ! Flux pairs: CO2X2(348), COXX(63); CO2X2(348), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CO2X2(348)=O*(11)+COXX(63) 2.250000e+20 0.188 7.075
951. O*(11) + CHOX2(347) ⇔ OH*(12) + COXX(63) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 34 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -50.68
S298 (cal/mol*K) = -5.89
G298 (kcal/mol) = -48.92
! Template reaction: Surface_Abstraction_vdW ! From training reaction 34 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+CHOX2(347)=OH*(12)+COXX(63) 8.140000e+24 -0.274 52.199
952. HO2X(286) + CX(32) ⇔ OH*(12) + COXX(63) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -134.72
S298 (cal/mol*K) = -9.88
G298 (kcal/mol) = -131.78
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW HO2X(286)+CX(32)=OH*(12)+COXX(63) 4.070000e+24 -0.274 52.199
953. X(1) + HOCOXX(65) ⇔ OH*(12) + COXX(63) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -12.42
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = -11.15
! Template reaction: Surface_Dissociation ! Flux pairs: HOCOXX(65), OH*(12); HOCOXX(65), COXX(63); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+HOCOXX(65)=OH*(12)+COXX(63) 1.460000e+24 -0.213 12.978
954. X(1) + SX(349) ⇔ OH*(12) + COXX(63) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -64.07
S298 (cal/mol*K) = -1.47
G298 (kcal/mol) = -63.64
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(349), COXX(63); SX(349), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(349)=OH*(12)+COXX(63) 5.996619e+21 0.000 18.140
955. OH*(12) + CHOX2(347) ⇔ H2O*(13) + COXX(63) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -152.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -72.73
S298 (cal/mol*K) = 2.50
G298 (kcal/mol) = -73.47
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -152.1 to 0.0 kJ/mol. OH*(12)+CHOX2(347)=H2O*(13)+COXX(63) 1.000000e+17 0.000 0.000
956. H*(10) + SX(349) ⇔ H2O*(13) + COXX(63) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -173.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -82.70
S298 (cal/mol*K) = 11.34
G298 (kcal/mol) = -86.08
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -173.0 to 0.0 kJ/mol. H*(10)+SX(349)=H2O*(13)+COXX(63) 1.000000e+17 0.000 0.000
958. H2O*(13) + COXX(63) ⇔ H*(10) + HOCOXX(65) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 31.05
S298 (cal/mol*K) = -8.53
G298 (kcal/mol) = 33.59
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+COXX(63)=H*(10)+HOCOXX(65) 4.782614e+24 -0.188 37.177
959. O*(11) + C2OX2(350) ⇔ CO*(14) + COXX(63) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -152.46
S298 (cal/mol*K) = -3.05
G298 (kcal/mol) = -151.55
! Template reaction: Surface_Abstraction ! Flux pairs: C2OX2(350), COXX(63); O*(11), CO*(14); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+C2OX2(350)=CO*(14)+COXX(63) 5.296934e+21 -0.037 14.364
960. CX(32) + CO2XX(52) ⇔ CO*(14) + COXX(63) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.48
S298 (cal/mol*K) = 3.74
G298 (kcal/mol) = -13.59
! Template reaction: Surface_Abstraction ! Flux pairs: CO2XX(52), COXX(63); CX(32), CO*(14); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CX(32)+CO2XX(52)=CO*(14)+COXX(63) 2.430000e+21 -0.312 28.418
961. SX(351) ⇔ CO*(14) + COXX(63) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -193.14
S298 (cal/mol*K) = -31.15
G298 (kcal/mol) = -183.85
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(351), COXX(63); SX(351), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(351)=CO*(14)+COXX(63) 8.960000e+10 0.422 0.000
962. X(1) + SX(352) ⇔ CO*(14) + COXX(63) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -202.28
S298 (cal/mol*K) = 24.30
G298 (kcal/mol) = -209.53
! Template reaction: Surface_Dissociation ! Flux pairs: SX(352), COXX(63); SX(352), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(352)=CO*(14)+COXX(63) 1.460000e+24 -0.213 12.978
963. CO*(14) + COXX(63) ⇔ X(1) + SX(353) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -89.2-35.9-18.1-9.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(1021.64,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta Ea raised from 1021.5 to 1021.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 244.14
S298 (cal/mol*K) = 31.17
G298 (kcal/mol) = 234.85
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COXX(63), SX(353); CO*(14), SX(353); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta ! Ea raised from 1021.5 to 1021.6 kJ/mol to match endothermicity of reaction. CO*(14)+COXX(63)=X(1)+SX(353) 3.048000e+21 0.000 244.178
964. COXX(63) + CO2*(15) ⇔ X(1) + SX(292) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -72.6-26.7-11.4-3.8
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(881.805,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 210.76
S298 (cal/mol*K) = -14.71
G298 (kcal/mol) = 215.14
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(292); CO2*(15), SX(292); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW COXX(63)+CO2*(15)=X(1)+SX(292) 6.250000e+24 -0.475 210.756
965. COXX(63) + CO2*(15) ⇔ X(1) + SX(293) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.6-7.7+1.3+5.7
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(517.526,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 517.0 to 517.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 123.56
S298 (cal/mol*K) = 10.99
G298 (kcal/mol) = 120.28
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(293); CO2*(15), SX(293); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 517.0 to 517.5 kJ/mol to match endothermicity of reaction. COXX(63)+CO2*(15)=X(1)+SX(293) 6.250000e+24 -0.475 123.692
966. COXX(63) + CO2*(15) ⇔ O*(11) + SX(354) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+7.7+10.7+12.2
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(168.873,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 168.8 to 168.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.35
S298 (cal/mol*K) = 3.23
G298 (kcal/mol) = 39.38
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 168.8 to 168.9 kJ/mol to match endothermicity of reaction. COXX(63)+CO2*(15)=O*(11)+SX(354) 3.690000e+20 0.000 40.362
967. COXX(63) + CO2*(15) ⇔ CX(32) + CO3X2(284) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -38.8-11.1-1.9+2.7
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(529.528,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 528.8 to 529.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 126.38
S298 (cal/mol*K) = 3.09
G298 (kcal/mol) = 125.46
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 528.8 to 529.5 kJ/mol to match endothermicity of reaction. COXX(63)+CO2*(15)=CX(32)+CO3X2(284) 3.690000e+20 0.000 126.560
968. COXX(63) + CO2*(15) ⇔ O*(11) + SX(352) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -74.8-29.1-13.9-6.3
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(874.451,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 209.00
S298 (cal/mol*K) = -39.63
G298 (kcal/mol) = 220.81
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW COXX(63)+CO2*(15)=O*(11)+SX(352) 3.690000e+20 0.000 208.999
969. COXX(63) + CO2*(15) ⇔ CX(32) + CO3X2(285) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -60.6-22.0-9.2-2.7
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(738.689,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 737.5 to 738.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 176.27
S298 (cal/mol*K) = 6.78
G298 (kcal/mol) = 174.25
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 737.5 to 738.7 kJ/mol to match endothermicity of reaction. COXX(63)+CO2*(15)=CX(32)+CO3X2(285) 3.690000e+20 0.000 176.551
971. O*(11) + SX(355) ⇔ COXX(63) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -7.16
S298 (cal/mol*K) = -6.32
G298 (kcal/mol) = -5.28
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(355)=COXX(63)+HCO*(16) 1.405000e+24 -0.101 22.156
972. CX(32) + SX(282) ⇔ COXX(63) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -60.93
S298 (cal/mol*K) = -10.79
G298 (kcal/mol) = -57.71
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(32)+SX(282)=COXX(63)+HCO*(16) 1.405000e+24 -0.101 22.156
973. CO*(14) + CHOX2(347) ⇔ COXX(63) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -49.84
S298 (cal/mol*K) = -3.75
G298 (kcal/mol) = -48.72
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CO*(14)+CHOX2(347)=COXX(63)+HCO*(16) 4.070000e+24 -0.274 52.199
974. X(1) + SX(356) ⇔ COXX(63) + HCO*(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -41.23
S298 (cal/mol*K) = -3.19
G298 (kcal/mol) = -40.28
! Template reaction: Surface_Dissociation ! Flux pairs: SX(356), HCO*(16); SX(356), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(356)=COXX(63)+HCO*(16) 7.359755e+22 -0.106 6.489
975. COXX(63) + HCO*(16) ⇔ X(1) + SX(357) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -64.6-23.6-9.9-3.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(786.084,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 785.6 to 786.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 187.77
S298 (cal/mol*K) = 22.10
G298 (kcal/mol) = 181.18
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COXX(63), SX(357); HCO*(16), SX(357); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 785.6 to 786.1 kJ/mol to match endothermicity of reaction. COXX(63)+HCO*(16)=X(1)+SX(357) 3.048000e+21 0.000 187.879
976. X(1) + SX(358) ⇔ COXX(63) + HCO*(16) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -151.75
S298 (cal/mol*K) = 33.01
G298 (kcal/mol) = -161.58
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(358), COXX(63); SX(358), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(358)=COXX(63)+HCO*(16) 5.996619e+21 0.000 18.140
977. O*(11) + SX(356) ⇔ COXX(63) + HCOO*(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -50.85
S298 (cal/mol*K) = -8.98
G298 (kcal/mol) = -48.18
! Template reaction: Surface_Abstraction ! Flux pairs: SX(356), HCOO*(17); O*(11), COXX(63); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(356)=COXX(63)+HCOO*(17) 5.296934e+21 -0.037 14.364
978. O*(11) + SX(358) ⇔ COXX(63) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 34 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -161.37
S298 (cal/mol*K) = 27.22
G298 (kcal/mol) = -169.49
! Template reaction: Surface_Abstraction_vdW ! From training reaction 34 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(358)=COXX(63)+HCOO*(17) 4.070000e+24 -0.274 52.199 DUPLICATE
979. CX(32) + SX(300) ⇔ COXX(63) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -158.93
S298 (cal/mol*K) = -15.82
G298 (kcal/mol) = -154.22
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(32)+SX(300)=COXX(63)+HCOO*(17) 4.070000e+24 -0.274 52.199
980. O*(11) + SX(358) ⇔ COXX(63) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -161.37
S298 (cal/mol*K) = 27.22
G298 (kcal/mol) = -169.49
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(358)=COXX(63)+HCOO*(17) 4.070000e+24 -0.274 52.199 DUPLICATE
982. X(1) + SX(297) ⇔ COXX(63) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -43.27
S298 (cal/mol*K) = -16.03
G298 (kcal/mol) = -38.49
! Template reaction: Surface_Dissociation ! Flux pairs: SX(297), HCOO*(17); SX(297), COXX(63); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(297)=COXX(63)+HCOO*(17) 1.460000e+24 -0.213 12.978
983. X(1) + SX(359) ⇔ COXX(63) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -65.70
S298 (cal/mol*K) = -25.54
G298 (kcal/mol) = -58.08
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(359), COXX(63); SX(359), HCOO*(17); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(359)=COXX(63)+HCOO*(17) 5.996619e+21 0.000 18.140
984. CO2*(15) + CHOX2(347) ⇔ COXX(63) + HCOO*(17) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -52.75
S298 (cal/mol*K) = -24.85
G298 (kcal/mol) = -45.34
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CHOX2(347)=COXX(63)+HCOO*(17) 2.000000e+17 0.000 0.000
985. CO*(14) + HOCOXX(65) ⇔ COXX(63) + COOH*(18) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -17.74
S298 (cal/mol*K) = 1.80
G298 (kcal/mol) = -18.28
! Template reaction: Surface_Abstraction ! Flux pairs: HOCOXX(65), COOH*(18); CO*(14), COXX(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CO*(14)+HOCOXX(65)=COXX(63)+COOH*(18) 1.390000e+21 0.101 4.541
986. O*(11) + SX(360) ⇔ COXX(63) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -9.14
S298 (cal/mol*K) = -6.25
G298 (kcal/mol) = -7.28
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(360)=COXX(63)+COOH*(18) 1.405000e+24 -0.101 22.156
987. CX(32) + SX(288) ⇔ COXX(63) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -51.99
S298 (cal/mol*K) = -7.75
G298 (kcal/mol) = -49.68
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(32)+SX(288)=COXX(63)+COOH*(18) 1.405000e+24 -0.101 22.156
988. CO*(14) + SX(349) ⇔ COXX(63) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -69.39
S298 (cal/mol*K) = 4.60
G298 (kcal/mol) = -70.77
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(349)=COXX(63)+COOH*(18) 4.070000e+24 -0.274 52.199
990. X(1) + SX(361) ⇔ COXX(63) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -31.38
S298 (cal/mol*K) = -2.78
G298 (kcal/mol) = -30.56
! Template reaction: Surface_Dissociation ! Flux pairs: SX(361), COOH*(18); SX(361), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(361)=COXX(63)+COOH*(18) 7.359755e+22 -0.106 6.489
991. COXX(63) + COOH*(18) ⇔ X(1) + SX(362) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -66.1-24.3-10.4-3.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(800.295,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 191.28
S298 (cal/mol*K) = 18.68
G298 (kcal/mol) = 185.71
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COXX(63), SX(362); COOH*(18), SX(362); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COXX(63)+COOH*(18)=X(1)+SX(362) 3.048000e+21 0.000 191.275
992. X(1) + SX(363) ⇔ COXX(63) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -161.14
S298 (cal/mol*K) = 10.32
G298 (kcal/mol) = -164.21
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(363), COXX(63); SX(363), COOH*(18); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(363)=COXX(63)+COOH*(18) 5.996619e+21 0.000 18.140
993. CO2*(15) + CHOX2(347) ⇔ COXX(63) + COOH*(18) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -49.28
S298 (cal/mol*K) = -15.14
G298 (kcal/mol) = -44.77
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CHOX2(347)=COXX(63)+COOH*(18) 2.000000e+17 0.000 0.000
994. OH*(12) + SX(358) ⇔ COXX(63) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -344.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -164.64
S298 (cal/mol*K) = 33.83
G298 (kcal/mol) = -174.72
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -344.4 to 0.0 kJ/mol. OH*(12)+SX(358)=COXX(63)+HCOOH*(19) 1.000000e+17 0.000 0.000
995. CHOX2(347) + HCOO*(17) ⇔ COXX(63) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -112.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -53.94
S298 (cal/mol*K) = 0.72
G298 (kcal/mol) = -54.16
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -112.9 to 0.0 kJ/mol. CHOX2(347)+HCOO*(17)=COXX(63)+HCOOH*(19) 1.000000e+17 0.000 0.000
996. HCO*(16) + SX(349) ⇔ COXX(63) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -161.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -76.97
S298 (cal/mol*K) = -0.64
G298 (kcal/mol) = -76.77
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -161.0 to 0.0 kJ/mol. HCO*(16)+SX(349)=COXX(63)+HCOOH*(19) 1.000000e+17 0.000 0.000
997. CHOX2(347) + COOH*(18) ⇔ COXX(63) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -120.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -57.41
S298 (cal/mol*K) = -8.99
G298 (kcal/mol) = -54.73
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -120.1 to 0.0 kJ/mol. CHOX2(347)+COOH*(18)=COXX(63)+HCOOH*(19) 1.000000e+17 0.000 0.000
998. H*(10) + SX(363) ⇔ COXX(63) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -344.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -164.45
S298 (cal/mol*K) = 11.63
G298 (kcal/mol) = -167.91
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -344.0 to 0.0 kJ/mol. H*(10)+SX(363)=COXX(63)+HCOOH*(19) 1.000000e+17 0.000 0.000
999. H*(10) + SX(359) ⇔ COXX(63) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -137.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -65.54
S298 (cal/mol*K) = -14.52
G298 (kcal/mol) = -61.22
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -137.1 to 0.0 kJ/mol. H*(10)+SX(359)=COXX(63)+HCOOH*(19) 1.000000e+17 0.000 0.000
1000. COXX(63) + HCOOH*(19) ⇔ OH*(12) + SX(356) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.9+7.9+11.8+13.8
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(227.421,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C=R;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW Ea raised from 226.4 to 227.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.12
S298 (cal/mol*K) = 2.37
G298 (kcal/mol) = 53.42
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C=R;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW ! Ea raised from 226.4 to 227.4 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=OH*(12)+SX(356) 4.070000e+24 -0.274 54.355
1002. COXX(63) + HCOOH*(19) ⇔ HCO*(16) + HOCOXX(65) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+14.2+16.1+17.0
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(107.827,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW Ea raised from 105.9 to 107.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.31
S298 (cal/mol*K) = 3.45
G298 (kcal/mol) = 24.29
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW ! Ea raised from 105.9 to 107.8 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=HCO*(16)+HOCOXX(65) 1.405000e+24 -0.101 25.771
1004. COXX(63) + HCOOH*(19) ⇔ H*(10) + SX(361) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 34.70
S298 (cal/mol*K) = 1.47
G298 (kcal/mol) = 34.26
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW COXX(63)+HCOOH*(19)=H*(10)+SX(361) 2.391307e+24 -0.188 37.177
1005. COXX(63) + HCOOH*(19) ⇔ H*(10) + SX(297) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+10.2+13.4+15.0
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(183.223,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW Ea raised from 180.4 to 183.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 43.11
S298 (cal/mol*K) = 5.00
G298 (kcal/mol) = 41.62
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 180.4 to 183.2 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=H*(10)+SX(297) 2.391307e+24 -0.188 43.791
1006. COXX(63) + HCOOH*(19) ⇔ X(1) + SX(342) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -54.0-17.5-5.4+0.6
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(700.436,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 699.5 to 700.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 167.19
S298 (cal/mol*K) = -3.53
G298 (kcal/mol) = 168.25
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(342); HCOOH*(19), SX(342); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 699.5 to 700.4 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=X(1)+SX(342) 3.125000e+24 -0.475 167.408
1007. COXX(63) + HCOOH*(19) ⇔ X(1) + SX(343) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.6-7.4+1.4+5.7
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(505.875,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 504.1 to 505.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 120.48
S298 (cal/mol*K) = 21.68
G298 (kcal/mol) = 114.02
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(343); HCOOH*(19), SX(343); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 504.1 to 505.9 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=X(1)+SX(343) 3.125000e+24 -0.475 120.907
1008. COXX(63) + HCOOH*(19) ⇔ O*(11) + SX(364) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.1+0.1+5.5+8.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(309.718,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 307.0 to 309.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 73.37
S298 (cal/mol*K) = 18.07
G298 (kcal/mol) = 67.99
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 307.0 to 309.7 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=O*(11)+SX(364) 1.845000e+20 0.000 74.024
1009. COXX(63) + HCOOH*(19) ⇔ CX(32) + SX(311) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.1-7.9+0.1+4.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(463.092,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 460.1 to 463.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 109.97
S298 (cal/mol*K) = 18.20
G298 (kcal/mol) = 104.54
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 460.1 to 463.1 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=CX(32)+SX(311) 1.845000e+20 0.000 110.682
1010. COXX(63) + HCOOH*(19) ⇔ O*(11) + SX(365) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -60.4-22.1-9.3-2.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(733.786,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 733.5 to 733.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 175.32
S298 (cal/mol*K) = -29.11
G298 (kcal/mol) = 184.00
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 733.5 to 733.8 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=O*(11)+SX(365) 1.845000e+20 0.000 175.379
1011. COXX(63) + HCOOH*(19) ⇔ CX(32) + SX(313) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -52.7-18.2-6.7-1.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(660.129,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 658.6 to 660.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 157.41
S298 (cal/mol*K) = 17.80
G298 (kcal/mol) = 152.11
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 658.6 to 660.1 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=CX(32)+SX(313) 1.845000e+20 0.000 157.774
1012. HCO*(16) + CHOX2(347) ⇔ COXX(63) + CH2O*(20) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -101.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -48.64
S298 (cal/mol*K) = 4.64
G298 (kcal/mol) = -50.02
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -101.8 to 0.0 kJ/mol. HCO*(16)+CHOX2(347)=COXX(63)+CH2O*(20) 1.000000e+17 0.000 0.000
1013. H*(10) + SX(358) ⇔ COXX(63) + CH2O*(20) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -306.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -146.29
S298 (cal/mol*K) = 47.95
G298 (kcal/mol) = -160.58
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -306.0 to 0.0 kJ/mol. H*(10)+SX(358)=COXX(63)+CH2O*(20) 1.000000e+17 0.000 0.000
1015. COXX(63) + CH2O*(20) ⇔ H*(10) + SX(356) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 35.77
S298 (cal/mol*K) = -11.75
G298 (kcal/mol) = 39.27
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW COXX(63)+CH2O*(20)=H*(10)+SX(356) 4.782614e+24 -0.188 37.177
1016. COXX(63) + CH2O*(20) ⇔ X(1) + SX(340) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -45.0-13.0-2.4+2.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(614.553,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 146.88
S298 (cal/mol*K) = -42.88
G298 (kcal/mol) = 159.66
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(340); CH2O*(20), SX(340); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW COXX(63)+CH2O*(20)=X(1)+SX(340) 3.125000e+24 -0.475 146.882
1017. COXX(63) + CH2O*(20) ⇔ X(1) + SX(341) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.6-4.9+3.0+7.0
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(458.046,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 457.6 to 458.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 109.37
S298 (cal/mol*K) = 6.77
G298 (kcal/mol) = 107.36
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(341); CH2O*(20), SX(341); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 457.6 to 458.0 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O*(20)=X(1)+SX(341) 3.125000e+24 -0.475 109.476
1018. COXX(63) + CH2O*(20) ⇔ O*(11) + SX(366) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.4+2.4+7.0+9.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(264.751,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 263.6 to 264.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.01
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = 62.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 263.6 to 264.8 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O*(20)=O*(11)+SX(366) 1.845000e+20 0.000 63.277
1019. COXX(63) + CH2O*(20) ⇔ CX(32) + SX(315) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.3-5.5+1.7+5.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(417.214,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 416.2 to 417.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 99.47
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = 100.25
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 416.2 to 417.2 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O*(20)=CX(32)+SX(315) 1.845000e+20 0.000 99.717
1020. COXX(63) + CH2O*(20) ⇔ O*(11) + SX(367) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -52.4-18.1-6.6-0.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(657.575,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 157.16
S298 (cal/mol*K) = -65.43
G298 (kcal/mol) = 176.66
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW COXX(63)+CH2O*(20)=O*(11)+SX(367) 1.845000e+20 0.000 157.164
1021. COXX(63) + CH2O*(20) ⇔ CX(32) + SX(317) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.7-15.7-5.1+0.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(612.281,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 609.6 to 612.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 145.69
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = 146.49
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 609.6 to 612.3 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O*(20)=CX(32)+SX(317) 1.845000e+20 0.000 146.339
1022. O*(11) + SX(368) ⇔ COXX(63) + CH3O*(21) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.05
S298 (cal/mol*K) = -3.65
G298 (kcal/mol) = -10.96
! Template reaction: Surface_Abstraction ! Flux pairs: SX(368), CH3O*(21); O*(11), COXX(63); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(368)=COXX(63)+CH3O*(21) 5.296934e+21 -0.037 14.364
1023. O*(11) + SX(369) ⇔ COXX(63) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 34 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -100.10
S298 (cal/mol*K) = 53.68
G298 (kcal/mol) = -116.10
! Template reaction: Surface_Abstraction_vdW ! From training reaction 34 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(369)=COXX(63)+CH3O*(21) 4.070000e+24 -0.274 52.199 DUPLICATE
1024. CX(32) + SX(319) ⇔ COXX(63) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -136.01
S298 (cal/mol*K) = -12.25
G298 (kcal/mol) = -132.36
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(32)+SX(319)=COXX(63)+CH3O*(21) 4.070000e+24 -0.274 52.199
1025. O*(11) + SX(369) ⇔ COXX(63) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -100.10
S298 (cal/mol*K) = 53.68
G298 (kcal/mol) = -116.10
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(369)=COXX(63)+CH3O*(21) 4.070000e+24 -0.274 52.199 DUPLICATE
1027. X(1) + SX(370) ⇔ COXX(63) + CH3O*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -19.42
S298 (cal/mol*K) = -7.08
G298 (kcal/mol) = -17.31
! Template reaction: Surface_Dissociation ! Flux pairs: SX(370), CH3O*(21); SX(370), COXX(63); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(370)=COXX(63)+CH3O*(21) 1.460000e+24 -0.213 12.978
1028. X(1) + SX(371) ⇔ COXX(63) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -54.63
S298 (cal/mol*K) = -22.22
G298 (kcal/mol) = -48.01
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(371), COXX(63); SX(371), CH3O*(21); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(371)=COXX(63)+CH3O*(21) 5.996619e+21 0.000 18.140
1029. CHOX2(347) + CH2O*(20) ⇔ COXX(63) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -55.41
S298 (cal/mol*K) = -27.88
G298 (kcal/mol) = -47.10
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CHOX2(347)+CH2O*(20)=COXX(63)+CH3O*(21) 1.000000e+17 0.000 0.000
1030. O*(11) + SX(372) ⇔ COXX(63) + CH3O2*(22) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.53
S298 (cal/mol*K) = 4.59
G298 (kcal/mol) = -13.90
! Template reaction: Surface_Abstraction ! Flux pairs: SX(372), CH3O2*(22); O*(11), COXX(63); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(372)=COXX(63)+CH3O2*(22) 5.296934e+21 -0.037 14.364
1031. O*(11) + SX(373) ⇔ COXX(63) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 34 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -97.97
S298 (cal/mol*K) = 35.91
G298 (kcal/mol) = -108.67
! Template reaction: Surface_Abstraction_vdW ! From training reaction 34 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(373)=COXX(63)+CH3O2*(22) 4.070000e+24 -0.274 52.199 DUPLICATE
1032. CX(32) + SX(325) ⇔ COXX(63) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -130.56
S298 (cal/mol*K) = -5.85
G298 (kcal/mol) = -128.82
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(32)+SX(325)=COXX(63)+CH3O2*(22) 4.070000e+24 -0.274 52.199
1033. O*(11) + SX(373) ⇔ COXX(63) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -97.97
S298 (cal/mol*K) = 35.91
G298 (kcal/mol) = -108.67
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(373)=COXX(63)+CH3O2*(22) 4.070000e+24 -0.274 52.199 DUPLICATE
1034. HOCOXX(65) + CH2O*(20) ⇔ COXX(63) + CH3O2*(22) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+15.2+15.6+15.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(19.7883,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -11.80
S298 (cal/mol*K) = -15.23
G298 (kcal/mol) = -7.26
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HOCOXX(65)+CH2O*(20)=COXX(63)+CH3O2*(22) 1.845000e+20 0.000 4.730
1036. X(1) + SX(374) ⇔ COXX(63) + CH3O2*(22) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -10.86
S298 (cal/mol*K) = 4.01
G298 (kcal/mol) = -12.05
! Template reaction: Surface_Dissociation ! Flux pairs: SX(374), CH3O2*(22); SX(374), COXX(63); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(374)=COXX(63)+CH3O2*(22) 1.460000e+24 -0.213 12.978
1037. X(1) + SX(375) ⇔ COXX(63) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -46.62
S298 (cal/mol*K) = -13.89
G298 (kcal/mol) = -42.48
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(375), COXX(63); SX(375), CH3O2*(22); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(375)=COXX(63)+CH3O2*(22) 5.996619e+21 0.000 18.140
1038. SX(349) + CH2O*(20) ⇔ COXX(63) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -63.45
S298 (cal/mol*K) = -12.43
G298 (kcal/mol) = -59.75
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW SX(349)+CH2O*(20)=COXX(63)+CH3O2*(22) 1.000000e+17 0.000 0.000
1039. CHOX2(347) + HCOOH*(19) ⇔ COXX(63) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -35.13
S298 (cal/mol*K) = -7.15
G298 (kcal/mol) = -33.00
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CHOX2(347)+HCOOH*(19)=COXX(63)+CH3O2*(22) 1.000000e+17 0.000 0.000
1040. OH*(12) + SX(369) ⇔ COXX(63) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -245.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -117.30
S298 (cal/mol*K) = 60.31
G298 (kcal/mol) = -135.27
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -245.4 to 0.0 kJ/mol. OH*(12)+SX(369)=COXX(63)+CH3OH*(23) 1.000000e+17 0.000 0.000
1041. CHOX2(347) + CH3O*(21) ⇔ COXX(63) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -142.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -67.88
S298 (cal/mol*K) = 0.74
G298 (kcal/mol) = -68.10
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -142.0 to 0.0 kJ/mol. CHOX2(347)+CH3O*(21)=COXX(63)+CH3OH*(23) 1.000000e+17 0.000 0.000
1042. SX(349) + CH3X(57) ⇔ COXX(63) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -171.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -82.14
S298 (cal/mol*K) = 4.25
G298 (kcal/mol) = -83.41
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -171.8 to 0.0 kJ/mol. SX(349)+CH3X(57)=COXX(63)+CH3OH*(23) 1.000000e+17 0.000 0.000
1043. CHOX2(347) + CH3OX(47) ⇔ COXX(63) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -113.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -54.19
S298 (cal/mol*K) = 0.52
G298 (kcal/mol) = -54.35
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -113.4 to 0.0 kJ/mol. CHOX2(347)+CH3OX(47)=COXX(63)+CH3OH*(23) 1.000000e+17 0.000 0.000
1044. H*(10) + SX(373) ⇔ COXX(63) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -245.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -117.11
S298 (cal/mol*K) = 35.92
G298 (kcal/mol) = -127.81
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -245.0 to 0.0 kJ/mol. H*(10)+SX(373)=COXX(63)+CH3OH*(23) 1.000000e+17 0.000 0.000
1045. H*(10) + SX(371) ⇔ COXX(63) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -143.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -68.41
S298 (cal/mol*K) = -11.18
G298 (kcal/mol) = -65.08
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -143.1 to 0.0 kJ/mol. H*(10)+SX(371)=COXX(63)+CH3OH*(23) 1.000000e+17 0.000 0.000
1046. COXX(63) + CH3OH*(23) ⇔ OH*(12) + SX(368) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 29.25
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = 30.14
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW COXX(63)+CH3OH*(23)=OH*(12)+SX(368) 4.070000e+24 -0.274 52.199
1048. COXX(63) + CH3OH*(23) ⇔ HOCOXX(65) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+13.2+15.4+16.5
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(127.578,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 30.49
S298 (cal/mol*K) = -1.44
G298 (kcal/mol) = 30.92
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW COXX(63)+CH3OH*(23)=HOCOXX(65)+CH3X(57) 1.405000e+24 -0.101 30.492
1050. COXX(63) + CH3OH*(23) ⇔ H*(10) + SX(372) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+12.2+14.8+16.2
SurfaceArrhenius(A=(7.17392e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 31.67
S298 (cal/mol*K) = -4.60
G298 (kcal/mol) = 33.04
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW COXX(63)+CH3OH*(23)=H*(10)+SX(372) 7.173922e+24 -0.188 37.177
1051. COXX(63) + CH3OH*(23) ⇔ H*(10) + SX(370) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 33.20
S298 (cal/mol*K) = -3.96
G298 (kcal/mol) = 34.38
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW COXX(63)+CH3OH*(23)=H*(10)+SX(370) 2.391307e+24 -0.188 37.177
1052. O*(11) + SX(351) ⇔ COXX(63) + CO2XX(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -226.94
S298 (cal/mol*K) = -38.55
G298 (kcal/mol) = -215.45
! Template reaction: Surface_Abstraction ! Flux pairs: SX(351), CO2XX(52); O*(11), COXX(63); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(351)=COXX(63)+CO2XX(52) 5.296934e+21 -0.037 14.364
1053. CO*(14) + CO2X3(264) ⇔ COXX(63) + CO2XX(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -212.27
S298 (cal/mol*K) = -18.85
G298 (kcal/mol) = -206.65
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X3(264), CO2XX(52); CO*(14), COXX(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO*(14)+CO2X3(264)=COXX(63)+CO2XX(52) 2.780000e+21 0.101 4.541
1054. O*(11) + SX(376) ⇔ COXX(63) + CO2XX(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -67.44
S298 (cal/mol*K) = -25.95
G298 (kcal/mol) = -59.70
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(376)=COXX(63)+CO2XX(52) 1.405000e+24 -0.101 22.156
1055. CX(32) + CO3X3(331) ⇔ COXX(63) + CO2XX(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*$C] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -153.47
S298 (cal/mol*K) = -25.82
G298 (kcal/mol) = -145.78
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*$C] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CX(32)+CO3X3(331)=COXX(63)+CO2XX(52) 2.810000e+24 -0.101 22.156
1056. O*(11) + SX(377) ⇔ COXX(63) + CO2XX(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 34 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -236.09
S298 (cal/mol*K) = 16.91
G298 (kcal/mol) = -241.13
! Template reaction: Surface_Abstraction_vdW ! From training reaction 34 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(377)=COXX(63)+CO2XX(52) 4.070000e+24 -0.274 52.199 DUPLICATE
1057. CX(32) + CO3X3(333) ⇔ COXX(63) + CO2XX(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -203.36
S298 (cal/mol*K) = -29.51
G298 (kcal/mol) = -194.57
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(32)+CO3X3(333)=COXX(63)+CO2XX(52) 4.070000e+24 -0.274 52.199
1058. O*(11) + SX(377) ⇔ COXX(63) + CO2XX(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -236.09
S298 (cal/mol*K) = 16.91
G298 (kcal/mol) = -241.13
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(377)=COXX(63)+CO2XX(52) 4.070000e+24 -0.274 52.199 DUPLICATE
1059. CO*(14) + CO2X3(378) ⇔ COXX(63) + CO2XX(52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -146.16
S298 (cal/mol*K) = -12.85
G298 (kcal/mol) = -142.33
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+CO2X3(378)=COXX(63)+CO2XX(52) 4.070000e+24 -0.274 52.199
1060. X(1) + SX(379) ⇔ COXX(63) + CO2XX(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -164.98
S298 (cal/mol*K) = -26.12
G298 (kcal/mol) = -157.20
! Template reaction: Surface_Dissociation ! Flux pairs: SX(379), CO2XX(52); SX(379), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(379)=COXX(63)+CO2XX(52) 7.359755e+22 -0.106 6.489
1061. X(1) + SX(380) ⇔ COXX(63) + CO2XX(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -227.10
S298 (cal/mol*K) = -18.51
G298 (kcal/mol) = -221.58
! Template reaction: Surface_Dissociation ! Flux pairs: SX(380), CO2XX(52); SX(380), COXX(63); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(380)=COXX(63)+CO2XX(52) 1.460000e+24 -0.213 12.978
1062. COXX(63) + CO2XX(52) ⇔ X(1) + SX(381) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -149.7-66.1-38.2-24.3
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(1600.09,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 1599.6 to 1600.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 382.31
S298 (cal/mol*K) = 31.86
G298 (kcal/mol) = 372.82
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COXX(63), SX(381); CO2XX(52), SX(381); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 1599.6 to 1600.1 kJ/mol to match endothermicity of reaction. COXX(63)+CO2XX(52)=X(1)+SX(381) 3.048000e+21 0.000 382.431
1063. X(1) + SX(382) ⇔ COXX(63) + CO2XX(52) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -150.65
S298 (cal/mol*K) = -33.71
G298 (kcal/mol) = -140.60
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(382), COXX(63); SX(382), CO2XX(52); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(382)=COXX(63)+CO2XX(52) 5.996619e+21 0.000 18.140
1064. X(1) + SX(383) ⇔ COXX(63) + CO2XX(52) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -237.85
S298 (cal/mol*K) = -8.01
G298 (kcal/mol) = -235.46
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(383), COXX(63); SX(383), CO2XX(52); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(383)=COXX(63)+CO2XX(52) 5.996619e+21 0.000 18.140
1065. H*(10) + CHOX2(347) ⇔ H2X(51) + COXX(63) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -105.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -50.45
S298 (cal/mol*K) = 11.03
G298 (kcal/mol) = -53.74
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -105.5 to 0.0 kJ/mol. H*(10)+CHOX2(347)=H2X(51)+COXX(63) 1.000000e+17 0.000 0.000
1067. O*(11) + C2OX3(384) ⇔ COXX(63) + COXX(63) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -298.93
S298 (cal/mol*K) = -25.27
G298 (kcal/mol) = -291.40
! Template reaction: Surface_Abstraction ! Flux pairs: C2OX3(384), COXX(63); O*(11), COXX(63); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+C2OX3(384)=COXX(63)+COXX(63) 5.296934e+21 -0.037 14.364
1068. CX(32) + CO2X3(264) ⇔ COXX(63) + COXX(63) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -224.75
S298 (cal/mol*K) = -15.11
G298 (kcal/mol) = -220.25
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X3(264), COXX(63); CX(32), COXX(63); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(32)+CO2X3(264)=COXX(63)+COXX(63) 4.860000e+21 -0.312 28.418
1069. O*(11) + C2OX3(385) ⇔ COXX(63) + COXX(63) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 34 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -267.91
S298 (cal/mol*K) = -29.46
G298 (kcal/mol) = -259.13
! Template reaction: Surface_Abstraction_vdW ! From training reaction 34 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+C2OX3(385)=COXX(63)+COXX(63) 8.140000e+24 -0.274 52.199
1070. CX(32) + CO2X3(378) ⇔ COXX(63) + COXX(63) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -158.64
S298 (cal/mol*K) = -9.11
G298 (kcal/mol) = -155.93
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(32)+CO2X3(378)=COXX(63)+COXX(63) 4.070000e+24 -0.274 52.199
1071. SX(386) ⇔ COXX(63) + COXX(63) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -305.57
S298 (cal/mol*K) = -30.86
G298 (kcal/mol) = -296.38
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(386), COXX(63); SX(386), COXX(63); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(386)=COXX(63)+COXX(63) 8.960000e+10 0.422 0.000
1072. X(1) + SX(387) ⇔ COXX(63) + COXX(63) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -200.96
S298 (cal/mol*K) = -17.73
G298 (kcal/mol) = -195.67
! Template reaction: Surface_Dissociation ! Flux pairs: SX(387), COXX(63); SX(387), COXX(63); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(387)=COXX(63)+COXX(63) 1.460000e+24 -0.213 12.978
1073. X(1) + SX(388) ⇔ COXX(63) + COXX(63) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -229.23
S298 (cal/mol*K) = -39.11
G298 (kcal/mol) = -217.58
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(388), COXX(63); SX(388), COXX(63); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(388)=COXX(63)+COXX(63) 5.996619e+21 0.000 18.140
1074. X(1) + CH2OH(41) ⇔ CH3OX(47) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -52.47
S298 (cal/mol*K) = -41.74
G298 (kcal/mol) = -40.03
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CH2OH(41), CH3OX(47); X(1), CH3OX(47); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+CH2OH(41)=CH3OX(47) 8.500e-01 0.000 0.000 STICK
1075. X(1) + CH3OX(47) ⇔ OH*(12) + CH2X(54) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+11.1+13.9+15.3
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(160.901,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 38.46
S298 (cal/mol*K) = -2.92
G298 (kcal/mol) = 39.33
! Template reaction: Surface_Dissociation ! Flux pairs: CH3OX(47), CH2X(54); CH3OX(47), OH*(12); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CH3OX(47)=OH*(12)+CH2X(54) 1.460000e+24 -0.213 38.456
1076. X(1) + CH3OX(47) ⇔ H*(10) + CH2OX(56) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+12.0+13.9+14.9
SurfaceArrhenius(A=(7.42e+17,'m^2/(mol*s)'), n=0, Ea=(113.329,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation Ea raised from 0.0 to 113.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.12
S298 (cal/mol*K) = -1.30
G298 (kcal/mol) = 27.50
! Template reaction: Surface_Dissociation ! Flux pairs: CH3OX(47), CH2OX(56); CH3OX(47), H*(10); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation ! Ea raised from 0.0 to 113.3 kJ/mol to match endothermicity of reaction. X(1)+CH3OX(47)=H*(10)+CH2OX(56) 7.420000e+21 0.000 27.086
1077. CO2(4) + CH3OX(47) ⇔ SX(217) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(116.916,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 116.3 to 116.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.79
S298 (cal/mol*K) = -24.02
G298 (kcal/mol) = 34.95
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(217); CH3OX(47), SX(217); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 116.3 to 116.9 kJ/mol to match endothermicity of reaction. CO2(4)+CH3OX(47)=SX(217) 1.000e-01 0.000 27.944 STICK
1078. CO2(4) + CH3OX(47) ⇔ SX(214) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(156.319,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 154.6 to 156.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.96
S298 (cal/mol*K) = -26.47
G298 (kcal/mol) = 44.85
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(214); CH3OX(47), SX(214); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 154.6 to 156.3 kJ/mol to match endothermicity of reaction. CO2(4)+CH3OX(47)=SX(214) 1.000e-01 0.000 37.361 STICK
1079. CH2O(6) + CH3OX(47) ⇔ SX(251) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(76.2711,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 18.23
S298 (cal/mol*K) = -37.83
G298 (kcal/mol) = 29.50
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(251); CH3OX(47), SX(251); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3OX(47)=SX(251) 5.000e-02 0.000 18.229 STICK
1080. CH2O(6) + CH3OX(47) ⇔ SX(252) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 7.21
S298 (cal/mol*K) = -35.37
G298 (kcal/mol) = 17.75
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(252); CH3OX(47), SX(252); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3OX(47)=SX(252) 5.000e-02 0.000 17.462 STICK
1081. HCOOH(7) + CH3OX(47) ⇔ SX(247) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(77.1309,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 18.43
S298 (cal/mol*K) = -20.80
G298 (kcal/mol) = 24.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(247); CH3OX(47), SX(247); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3OX(47)=SX(247) 5.000e-02 0.000 18.435 STICK
1082. HCOOH(7) + CH3OX(47) ⇔ SX(248) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(116.023,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 27.73
S298 (cal/mol*K) = -27.42
G298 (kcal/mol) = 35.90
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(248); CH3OX(47), SX(248); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3OX(47)=SX(248) 5.000e-02 0.000 27.730 STICK
1083. CH3OX(47) + HCOOCH3(9) ⇔ SX(389) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(80.5217,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 19.25
S298 (cal/mol*K) = -22.79
G298 (kcal/mol) = 26.04
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(389); CH3OX(47), SX(389); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3OX(47)+HCOOCH3(9)=SX(389) 5.000e-02 0.000 19.245 STICK
1084. CH3OX(47) + HCOOCH3(9) ⇔ SX(390) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(119.414,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 28.54
S298 (cal/mol*K) = -29.40
G298 (kcal/mol) = 37.30
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(390); CH3OX(47), SX(390); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3OX(47)+HCOOCH3(9)=SX(390) 5.000e-02 0.000 28.541 STICK
1085. H2O*(13) + CH2X(54) ⇔ H*(10) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -19.83
S298 (cal/mol*K) = -9.88
G298 (kcal/mol) = -16.88
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+CH2X(54)=H*(10)+CH3OX(47) 4.782614e+24 -0.188 37.177
1086. H2X(51) + CH2OX(56) ⇔ H*(10) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [H-H;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -30.76
S298 (cal/mol*K) = -20.04
G298 (kcal/mol) = -24.79
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [H-H;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2X(51)+CH2OX(56)=H*(10)+CH3OX(47) 4.782614e+24 -0.188 37.177
1089. HO2X(187) + CH2X(54) ⇔ O*(11) + CH3OX(47) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -88.55
S298 (cal/mol*K) = -3.40
G298 (kcal/mol) = -87.54
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(187), CH3OX(47); CH2X(54), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(187)+CH2X(54)=O*(11)+CH3OX(47) 1.390000e+21 0.101 4.541
1090. OH*(12) + CH2OX(56) ⇔ O*(11) + CH3OX(47) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 24 used for C=*;*OH Exact match found for rate rule [C=*;*OH] Euclidian distance = 0 family: Surface_Abstraction""")
H298 (kcal/mol) = -30.54
S298 (cal/mol*K) = -3.12
G298 (kcal/mol) = -29.61
! Template reaction: Surface_Abstraction ! Flux pairs: OH*(12), CH3OX(47); CH2OX(56), O*(11); ! From training reaction 24 used for C=*;*OH ! Exact match found for rate rule [C=*;*OH] ! Euclidian distance = 0 ! family: Surface_Abstraction OH*(12)+CH2OX(56)=O*(11)+CH3OX(47) 1.390000e+21 0.101 4.541
1091. H2O2X(191) + CH2X(54) ⇔ OH*(12) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [HO-OH;*=C-2R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -74.57
S298 (cal/mol*K) = -7.71
G298 (kcal/mol) = -72.27
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [HO-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O2X(191)+CH2X(54)=OH*(12)+CH3OX(47) 8.140000e+24 -0.274 52.199
1092. H2O*(13) + CH2OX(56) ⇔ OH*(12) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.49
S298 (cal/mol*K) = -11.51
G298 (kcal/mol) = -5.06
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+CH2OX(56)=OH*(12)+CH3OX(47) 8.140000e+24 -0.274 52.199
1093. X(1) + X(1) + CH4O2(183) ⇔ OH*(12) + CH3OX(47) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -5.59
S298 (cal/mol*K) = -38.12
G298 (kcal/mol) = 5.77
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O2(183), CH3OX(47); CH4O2(183), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH4O2(183)=OH*(12)+CH3OX(47) 1.600e-02 0.000 0.000 STICK
1094. X(1) + SX(184) ⇔ OH*(12) + CH3OX(47) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+14.1+15.4+16.1
SurfaceArrhenius(A=(1.19932e+18,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -3.19
S298 (cal/mol*K) = -31.20
G298 (kcal/mol) = 6.11
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(184), CH3OX(47); SX(184), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW X(1)+SX(184)=OH*(12)+CH3OX(47) 1.199324e+22 0.000 18.140
1095. H*(10) + SX(184) ⇔ H2O*(13) + CH3OX(47) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -45.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -21.81
S298 (cal/mol*K) = -18.39
G298 (kcal/mol) = -16.33
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -45.6 to 0.0 kJ/mol. H*(10)+SX(184)=H2O*(13)+CH3OX(47) 2.000000e+17 0.000 0.000
1096. COOH*(18) + CH2X(54) ⇔ CO*(14) + CH3OX(47) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -33.14
S298 (cal/mol*K) = -3.15
G298 (kcal/mol) = -32.20
! Template reaction: Surface_Abstraction ! Flux pairs: COOH*(18), CH3OX(47); CH2X(54), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction COOH*(18)+CH2X(54)=CO*(14)+CH3OX(47) 1.390000e+21 0.101 4.541
1097. HCO*(16) + CH2OX(56) ⇔ CO*(14) + CH3OX(47) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -31.38
S298 (cal/mol*K) = -5.26
G298 (kcal/mol) = -29.81
! Template reaction: Surface_Abstraction ! Flux pairs: HCO*(16), CH3OX(47); CH2OX(56), CO*(14); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HCO*(16)+CH2OX(56)=CO*(14)+CH3OX(47) 1.390000e+21 0.101 4.541
1098. X(1) + SX(213) ⇔ CO*(14) + CH3OX(47) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -32.50
S298 (cal/mol*K) = -7.32
G298 (kcal/mol) = -30.31
! Template reaction: Surface_Dissociation ! Flux pairs: SX(213), CH3OX(47); SX(213), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(213)=CO*(14)+CH3OX(47) 7.359755e+22 -0.106 6.489
1099. CO*(14) + CH3OX(47) ⇔ X(1) + SX(391) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -40.2-11.3-1.7+3.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(551.925,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 131.91
S298 (cal/mol*K) = -33.03
G298 (kcal/mol) = 141.76
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(47), SX(391); CO*(14), SX(391); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+CH3OX(47)=X(1)+SX(391) 3.048000e+21 0.000 131.913
1100. CO2*(15) + CH3OX(47) ⇔ X(1) + SX(217) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 26.76
S298 (cal/mol*K) = -0.82
G298 (kcal/mol) = 27.00
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(47), SX(217); CO2*(15), SX(217); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3OX(47)=X(1)+SX(217) 6.250000e+24 -0.475 28.011
1101. CO2*(15) + CH3OX(47) ⇔ X(1) + SX(214) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+11.5+14.1+15.3
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(150.303,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 35.92
S298 (cal/mol*K) = -3.27
G298 (kcal/mol) = 36.90
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(47), SX(214); CO2*(15), SX(214); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3OX(47)=X(1)+SX(214) 6.250000e+24 -0.475 35.923
1102. CO2*(15) + CH3OX(47) ⇔ CHO3X(98) + CH2X(54) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.3+6.6+9.9+11.6
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(190.622,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 45.56
S298 (cal/mol*K) = -8.08
G298 (kcal/mol) = 47.97
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3OX(47)=CHO3X(98)+CH2X(54) 3.690000e+20 0.000 45.560
1103. CO2*(15) + CH3OX(47) ⇔ HCOO*(17) + CH2OX(56) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.6+12.7+13.8
SurfaceArrhenius(A=(7.38e+16,'m^2/(mol*s)'), n=0, Ea=(119.222,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 119.1 to 119.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.46
S298 (cal/mol*K) = -15.85
G298 (kcal/mol) = 33.19
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 119.1 to 119.2 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OX(47)=HCOO*(17)+CH2OX(56) 7.380000e+20 0.000 28.495
1104. CO2*(15) + CH3OX(47) ⇔ CHO3X(99) + CH2X(54) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.5-10.0-1.1+3.3
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(508.286,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 121.48
S298 (cal/mol*K) = -6.08
G298 (kcal/mol) = 123.30
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3OX(47)=CHO3X(99)+CH2X(54) 3.690000e+20 0.000 121.483
1105. CO2*(15) + CH3OX(47) ⇔ COOH*(18) + CH2OX(56) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.8+12.2+13.4
SurfaceArrhenius(A=(7.38e+16,'m^2/(mol*s)'), n=0, Ea=(134.514,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-H] Euclidian distance = 4.47213595499958 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 133.6 to 134.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.93
S298 (cal/mol*K) = -6.13
G298 (kcal/mol) = 33.76
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-H] ! Euclidian distance = 4.47213595499958 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 133.6 to 134.5 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OX(47)=COOH*(18)+CH2OX(56) 7.380000e+20 0.000 32.150
1106. CH2X(54) + HCOOH*(19) ⇔ HCO*(16) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -25.56
S298 (cal/mol*K) = 2.10
G298 (kcal/mol) = -26.19
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CH2X(54)+HCOOH*(19)=HCO*(16)+CH3OX(47) 1.405000e+24 -0.101 22.156
1107. CH2O*(20) + CH2OX(56) ⇔ HCO*(16) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -32.57
S298 (cal/mol*K) = -13.64
G298 (kcal/mol) = -28.51
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2O*(20)+CH2OX(56)=HCO*(16)+CH3OX(47) 2.810000e+24 -0.101 22.156
1108. X(1) + X(1) + C2H4O2(74) ⇔ HCO*(16) + CH3OX(47) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -21.99
S298 (cal/mol*K) = -35.51
G298 (kcal/mol) = -11.41
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O2(74), CH3OX(47); C2H4O2(74), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H4O2(74)=HCO*(16)+CH3OX(47) 1.600e-02 0.000 0.000 STICK
1109. HCO*(16) + CH3OX(47) ⇔ X(1) + SX(392) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.8-1.2+5.1+8.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(356.878,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 85.30
S298 (cal/mol*K) = -0.88
G298 (kcal/mol) = 85.56
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(47), SX(392); HCO*(16), SX(392); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+CH3OX(47)=X(1)+SX(392) 3.048000e+21 0.000 85.296
1110. X(1) + SX(227) ⇔ HCO*(16) + CH3OX(47) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -25.84
S298 (cal/mol*K) = -6.68
G298 (kcal/mol) = -23.85
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(227), CH3OX(47); SX(227), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(227)=HCO*(16)+CH3OX(47) 5.996619e+21 0.000 18.140
1111. CH2X(54) + SX(195) ⇔ HCOO*(17) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -99.28
S298 (cal/mol*K) = -8.06
G298 (kcal/mol) = -96.88
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CH2X(54)+SX(195)=HCOO*(17)+CH3OX(47) 4.070000e+24 -0.274 52.199
1112. CH2OX(56) + HCOOH*(19) ⇔ HCOO*(17) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -27.27
S298 (cal/mol*K) = -9.73
G298 (kcal/mol) = -24.37
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CH2OX(56)+HCOOH*(19)=HCOO*(17)+CH3OX(47) 4.070000e+24 -0.274 52.199
1113. O*(11) + SX(227) ⇔ HCOO*(17) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -35.47
S298 (cal/mol*K) = -12.46
G298 (kcal/mol) = -31.75
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(227)=HCOO*(17)+CH3OX(47) 1.405000e+24 -0.101 22.156
1114. X(1) + X(1) + C2H4O3(90) ⇔ HCOO*(17) + CH3OX(47) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -19.70
S298 (cal/mol*K) = -44.01
G298 (kcal/mol) = -6.59
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(90), CH3OX(47); C2H4O3(90), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H4O3(90)=HCOO*(17)+CH3OX(47) 8.000e-03 0.000 0.000 STICK
1115. X(1) + SX(229) ⇔ HCOO*(17) + CH3OX(47) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -17.30
S298 (cal/mol*K) = -37.09
G298 (kcal/mol) = -6.25
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(229), CH3OX(47); SX(229), HCOO*(17); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(229)=HCOO*(17)+CH3OX(47) 5.996619e+21 0.000 18.140
1116. CH2X(54) + SX(198) ⇔ COOH*(18) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -18.66
S298 (cal/mol*K) = 4.96
G298 (kcal/mol) = -20.14
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2X(54)+SX(198)=COOH*(18)+CH3OX(47) 2.810000e+24 -0.101 22.156
1117. CH2OX(56) + HCOOH*(19) ⇔ COOH*(18) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -23.80
S298 (cal/mol*K) = -0.01
G298 (kcal/mol) = -23.80
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CH2OX(56)+HCOOH*(19)=COOH*(18)+CH3OX(47) 1.405000e+24 -0.101 22.156
1118. CO*(14) + SX(184) ⇔ COOH*(18) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.51
S298 (cal/mol*K) = -25.13
G298 (kcal/mol) = -1.02
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(184)=COOH*(18)+CH3OX(47) 2.810000e+24 -0.101 22.156
1119. X(1) + X(1) + C2H4O3(91) ⇔ COOH*(18) + CH3OX(47) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -10.14
S298 (cal/mol*K) = -37.34
G298 (kcal/mol) = 0.99
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(91), CH3OX(47); C2H4O3(91), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H4O3(91)=COOH*(18)+CH3OX(47) 1.600e-02 0.000 0.000 STICK
1120. COOH*(18) + CH3OX(47) ⇔ X(1) + SX(393) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.0+4.2+8.6+10.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(253.733,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 60.64
S298 (cal/mol*K) = -7.25
G298 (kcal/mol) = 62.80
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(47), SX(393); COOH*(18), SX(393); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COOH*(18)+CH3OX(47)=X(1)+SX(393) 3.048000e+21 0.000 60.644
1121. X(1) + SX(242) ⇔ COOH*(18) + CH3OX(47) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -13.99
S298 (cal/mol*K) = -8.51
G298 (kcal/mol) = -11.46
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(242), CH3OX(47); SX(242), COOH*(18); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(242)=COOH*(18)+CH3OX(47) 5.996619e+21 0.000 18.140
1122. OH*(12) + SX(227) ⇔ HCOOH*(19) + CH3OX(47) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -81.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -38.73
S298 (cal/mol*K) = -5.85
G298 (kcal/mol) = -36.99
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -81.0 to 0.0 kJ/mol. OH*(12)+SX(227)=HCOOH*(19)+CH3OX(47) 1.000000e+17 0.000 0.000
1123. HCO*(16) + SX(184) ⇔ HCOOH*(19) + CH3OX(47) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -33.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -16.08
S298 (cal/mol*K) = -30.38
G298 (kcal/mol) = -7.03
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -33.6 to 0.0 kJ/mol. HCO*(16)+SX(184)=HCOOH*(19)+CH3OX(47) 2.000000e+17 0.000 0.000
1124. H*(10) + SX(242) ⇔ HCOOH*(19) + CH3OX(47) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -36.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.31
S298 (cal/mol*K) = -7.20
G298 (kcal/mol) = -15.16
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -36.2 to 0.0 kJ/mol. H*(10)+SX(242)=HCOOH*(19)+CH3OX(47) 1.000000e+17 0.000 0.000
1125. H*(10) + SX(229) ⇔ HCOOH*(19) + CH3OX(47) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -35.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.15
S298 (cal/mol*K) = -26.07
G298 (kcal/mol) = -9.38
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -35.9 to 0.0 kJ/mol. H*(10)+SX(229)=HCOOH*(19)+CH3OX(47) 1.000000e+17 0.000 0.000
1126. HCOOH*(19) + CH3OX(47) ⇔ X(1) + SX(247) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 24.41
S298 (cal/mol*K) = 12.34
G298 (kcal/mol) = 20.74
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(47), SX(247); HCOOH*(19), SX(247); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW HCOOH*(19)+CH3OX(47)=X(1)+SX(247) 3.125000e+24 -0.475 28.011
1127. HCOOH*(19) + CH3OX(47) ⇔ X(1) + SX(248) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+11.7+14.1+15.2
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(141.043,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 33.71
S298 (cal/mol*K) = 5.72
G298 (kcal/mol) = 32.00
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(47), SX(248); HCOOH*(19), SX(248); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW HCOOH*(19)+CH3OX(47)=X(1)+SX(248) 3.125000e+24 -0.475 33.710
1128. HCOOH*(19) + CH3OX(47) ⇔ CH2X(54) + SX(151) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.3+5.0+8.7+10.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(216.336,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 51.71
S298 (cal/mol*K) = 5.99
G298 (kcal/mol) = 49.92
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3OX(47)=CH2X(54)+SX(151) 1.845000e+20 0.000 51.706
1129. HCOOH*(19) + CH3OX(47) ⇔ CH2OX(56) + CH3O2*(22) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.6+6.5+9.9+11.5
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(192.832,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 46.09
S298 (cal/mol*K) = 1.86
G298 (kcal/mol) = 45.53
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3OX(47)=CH2OX(56)+CH3O2*(22) 3.690000e+20 0.000 46.088
1130. HCOOH*(19) + CH3OX(47) ⇔ CH2X(54) + SX(152) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.9-9.3-0.8+3.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(490.214,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 117.16
S298 (cal/mol*K) = 5.55
G298 (kcal/mol) = 115.51
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3OX(47)=CH2X(54)+SX(152) 1.845000e+20 0.000 117.164
1131. HCOOH*(19) + CH3OX(47) ⇔ CH2OX(56) + CH3O2X(50) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.0+5.8+9.4+11.2
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(206.282,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 49.30
S298 (cal/mol*K) = 5.49
G298 (kcal/mol) = 47.67
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3OX(47)=CH2OX(56)+CH3O2X(50) 3.690000e+20 0.000 49.302
1132. H*(10) + SX(227) ⇔ CH2O*(20) + CH3OX(47) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -42.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -20.38
S298 (cal/mol*K) = 8.26
G298 (kcal/mol) = -22.85
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -42.6 to 0.0 kJ/mol. H*(10)+SX(227)=CH2O*(20)+CH3OX(47) 1.000000e+17 0.000 0.000
1133. CH2O*(20) + CH3OX(47) ⇔ X(1) + SX(251) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+12.4+14.5+15.6
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(128.523,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 30.72
S298 (cal/mol*K) = -18.37
G298 (kcal/mol) = 36.19
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(47), SX(251); CH2O*(20), SX(251); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH3OX(47)=X(1)+SX(251) 3.125000e+24 -0.475 30.718
1134. CH2O*(20) + CH3OX(47) ⇔ X(1) + SX(252) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 19.69
S298 (cal/mol*K) = -15.91
G298 (kcal/mol) = 24.44
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(47), SX(252); CH2O*(20), SX(252); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH3OX(47)=X(1)+SX(252) 3.125000e+24 -0.475 28.011
1135. CH2O*(20) + CH3OX(47) ⇔ CH2X(54) + CH3O2*(22) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+7.7+10.6+12.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(163.507,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 39.08
S298 (cal/mol*K) = -13.88
G298 (kcal/mol) = 43.22
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3OX(47)=CH2X(54)+CH3O2*(22) 1.845000e+20 0.000 39.079
1136. CH2O*(20) + CH3OX(47) ⇔ CH2OX(56) + CH3O*(21) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+10.9+12.8+13.7
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(108.315,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 108.0 to 108.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.80
S298 (cal/mol*K) = -18.87
G298 (kcal/mol) = 31.43
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 108.0 to 108.3 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH3OX(47)=CH2OX(56)+CH3O*(21) 3.690000e+20 0.000 25.888
1137. CH2O*(20) + CH3OX(47) ⇔ CH2X(54) + CH3O2X(49) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.8-6.8+0.9+4.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(441.171,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 105.44
S298 (cal/mol*K) = -14.93
G298 (kcal/mol) = 109.89
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3OX(47)=CH2X(54)+CH3O2X(49) 1.845000e+20 0.000 105.442
1138. CH2O*(20) + CH3OX(47) ⇔ CH2OX(56) + CH3OX(47) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.1+13.3+14.4+15.0
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(61.8223,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 12.12
S298 (cal/mol*K) = -18.65
G298 (kcal/mol) = 17.68
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3OX(47)=CH2OX(56)+CH3OX(47) 3.690000e+20 0.000 14.776
1139. CH2X(54) + SX(200) ⇔ CH3O*(21) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -89.81
S298 (cal/mol*K) = -28.14
G298 (kcal/mol) = -81.42
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CH2X(54)+SX(200)=CH3O*(21)+CH3OX(47) 4.070000e+24 -0.274 52.199
1140. CH2OX(56) + CH3OH*(23) ⇔ CH3O*(21) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -13.34
S298 (cal/mol*K) = -9.75
G298 (kcal/mol) = -10.43
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CH2OX(56)+CH3OH*(23)=CH3O*(21)+CH3OX(47) 4.070000e+24 -0.274 52.199
1141. O*(11) + SX(394) ⇔ CH3O*(21) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.65
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = -1.08
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(394)=CH3O*(21)+CH3OX(47) 1.405000e+24 -0.101 22.156
1142. X(1) + X(1) + COCO(395) ⇔ CH3O*(21) + CH3OX(47) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -9.50
S298 (cal/mol*K) = -39.00
G298 (kcal/mol) = 2.12
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COCO(395), CH3OX(47); COCO(395), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+COCO(395)=CH3O*(21)+CH3OX(47) 8.000e-03 0.000 0.000 STICK
1143. X(1) + SX(256) ⇔ CH3O*(21) + CH3OX(47) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -13.35
S298 (cal/mol*K) = -10.17
G298 (kcal/mol) = -10.32
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(256), CH3OX(47); SX(256), CH3O*(21); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(256)=CH3O*(21)+CH3OX(47) 5.996619e+21 0.000 18.140
1146. CH2X(54) + SX(202) ⇔ CH3OX(47) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -82.55
S298 (cal/mol*K) = -23.57
G298 (kcal/mol) = -75.52
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CH2X(54)+SX(202)=CH3OX(47)+CH3O2*(22) 4.070000e+24 -0.274 52.199
1147. CH2OX(56) + SX(184) ⇔ CH3OX(47) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -14.68
S298 (cal/mol*K) = -23.51
G298 (kcal/mol) = -7.68
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(56)+SX(184)=CH3OX(47)+CH3O2*(22) 8.140000e+24 -0.274 52.199
1148. O*(11) + SX(396) ⇔ CH3OX(47) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.06
S298 (cal/mol*K) = -4.00
G298 (kcal/mol) = -0.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(396)=CH3OX(47)+CH3O2*(22) 2.810000e+24 -0.101 22.156
1149. X(1) + X(1) + OCOCO(397) ⇔ CH3OX(47) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -1.49
S298 (cal/mol*K) = -29.29
G298 (kcal/mol) = 7.24
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: OCOCO(397), CH3OX(47); OCOCO(397), CH3O2*(22); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+OCOCO(397)=CH3OX(47)+CH3O2*(22) 1.600e-02 0.000 0.000 STICK
1150. X(1) + SX(259) ⇔ CH3OX(47) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+14.1+15.4+16.1
SurfaceArrhenius(A=(1.19932e+18,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 0.91
S298 (cal/mol*K) = -22.37
G298 (kcal/mol) = 7.57
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(259), CH3OX(47); SX(259), CH3O2*(22); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW X(1)+SX(259)=CH3OX(47)+CH3O2*(22) 1.199324e+22 0.000 18.140
1151. CH2O*(20) + SX(184) ⇔ CH3OX(47) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -2.56
S298 (cal/mol*K) = -42.16
G298 (kcal/mol) = 10.00
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(184)=CH3OX(47)+CH3O2*(22) 2.000000e+17 0.000 0.000 DUPLICATE
1152. CH2O*(20) + SX(184) ⇔ CH3OX(47) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -2.56
S298 (cal/mol*K) = -42.16
G298 (kcal/mol) = 10.00
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(184)=CH3OX(47)+CH3O2*(22) 2.000000e+17 0.000 0.000 DUPLICATE
1153. OH*(12) + SX(394) ⇔ CH3OX(47) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -43.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -20.85
S298 (cal/mol*K) = -1.99
G298 (kcal/mol) = -20.26
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -43.6 to 0.0 kJ/mol. OH*(12)+SX(394)=CH3OX(47)+CH3OH*(23) 1.000000e+17 0.000 0.000
1154. CH3X(57) + SX(184) ⇔ CH3OX(47) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -44.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -21.26
S298 (cal/mol*K) = -25.49
G298 (kcal/mol) = -13.66
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -44.5 to 0.0 kJ/mol. CH3X(57)+SX(184)=CH3OX(47)+CH3OH*(23) 2.000000e+17 0.000 0.000
1155. H*(10) + SX(396) ⇔ CH3OX(47) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -44.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -21.20
S298 (cal/mol*K) = -3.99
G298 (kcal/mol) = -20.01
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -44.4 to 0.0 kJ/mol. H*(10)+SX(396)=CH3OX(47)+CH3OH*(23) 2.000000e+17 0.000 0.000
1156. H*(10) + SX(256) ⇔ CH3OX(47) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -56.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -27.13
S298 (cal/mol*K) = 0.88
G298 (kcal/mol) = -27.39
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -56.8 to 0.0 kJ/mol. H*(10)+SX(256)=CH3OX(47)+CH3OH*(23) 1.000000e+17 0.000 0.000
1157. SX(288) + CH2X(54) ⇔ CO2XX(52) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -72.65
S298 (cal/mol*K) = -14.64
G298 (kcal/mol) = -68.29
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW SX(288)+CH2X(54)=CO2XX(52)+CH3OX(47) 1.405000e+24 -0.101 22.156
1158. SX(282) + CH2OX(56) ⇔ CO2XX(52) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -79.83
S298 (cal/mol*K) = -19.79
G298 (kcal/mol) = -73.93
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW SX(282)+CH2OX(56)=CO2XX(52)+CH3OX(47) 1.405000e+24 -0.101 22.156
1159. SX(289) + CH2X(54) ⇔ CO2XX(52) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -148.57
S298 (cal/mol*K) = -16.64
G298 (kcal/mol) = -143.62
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW SX(289)+CH2X(54)=CO2XX(52)+CH3OX(47) 4.070000e+24 -0.274 52.199
1160. HOCOX(283) + CH2OX(56) ⇔ CO2XX(52) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -76.08
S298 (cal/mol*K) = -20.05
G298 (kcal/mol) = -70.10
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW HOCOX(283)+CH2OX(56)=CO2XX(52)+CH3OX(47) 4.070000e+24 -0.274 52.199
1161. O*(11) + SX(398) ⇔ CO2XX(52) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -66.30
S298 (cal/mol*K) = -14.72
G298 (kcal/mol) = -61.91
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(398)=CO2XX(52)+CH3OX(47) 1.405000e+24 -0.101 22.156
1162. CO*(14) + SX(399) ⇔ CO2XX(52) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.84
S298 (cal/mol*K) = -18.21
G298 (kcal/mol) = -47.42
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(399)=CO2XX(52)+CH3OX(47) 1.405000e+24 -0.101 22.156
1163. CO2XX(52) + CH3OX(47) ⇔ X(1) + SX(374) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.0+0.3+6.0+8.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(329.672,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 328.9 to 329.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 78.60
S298 (cal/mol*K) = 6.26
G298 (kcal/mol) = 76.73
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(47), SX(374); CO2XX(52), SX(374); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 328.9 to 329.7 kJ/mol to match endothermicity of reaction. CO2XX(52)+CH3OX(47)=X(1)+SX(374) 3.048000e+21 0.000 78.794
1164. X(1) + SX(324) ⇔ CO2XX(52) + CH3OX(47) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -63.01
S298 (cal/mol*K) = -19.45
G298 (kcal/mol) = -57.22
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(324), CH3OX(47); SX(324), CO2XX(52); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(324)=CO2XX(52)+CH3OX(47) 5.996619e+21 0.000 18.140
1165. X(1) + SX(326) ⇔ CO2XX(52) + CH3OX(47) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -53.85
S298 (cal/mol*K) = -21.90
G298 (kcal/mol) = -47.32
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(326), CH3OX(47); SX(326), CO2XX(52); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(326)=CO2XX(52)+CH3OX(47) 5.996619e+21 0.000 18.140
1166. SX(282) + CH2O*(20) ⇔ CO2XX(52) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -67.71
S298 (cal/mol*K) = -38.44
G298 (kcal/mol) = -56.25
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW SX(282)+CH2O*(20)=CO2XX(52)+CH3OX(47) 1.000000e+17 0.000 0.000
1167. HOCOX(283) + CH2O*(20) ⇔ CO2XX(52) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -63.96
S298 (cal/mol*K) = -38.70
G298 (kcal/mol) = -52.43
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW HOCOX(283)+CH2O*(20)=CO2XX(52)+CH3OX(47) 1.000000e+17 0.000 0.000
1168. HOCOXX(65) + CH2X(54) ⇔ COXX(63) + CH3OX(47) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -50.88
S298 (cal/mol*K) = -1.35
G298 (kcal/mol) = -50.48
! Template reaction: Surface_Abstraction ! Flux pairs: HOCOXX(65), CH3OX(47); CH2X(54), COXX(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction HOCOXX(65)+CH2X(54)=COXX(63)+CH3OX(47) 1.390000e+21 0.101 4.541
1169. CHOX2(64) + CH2OX(56) ⇔ COXX(63) + CH3OX(47) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -30.45
S298 (cal/mol*K) = -4.17
G298 (kcal/mol) = -29.21
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(64), CH3OX(47); CH2OX(56), COXX(63); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(64)+CH2OX(56)=COXX(63)+CH3OX(47) 1.390000e+21 0.101 4.541
1170. SX(349) + CH2X(54) ⇔ COXX(63) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -102.53
S298 (cal/mol*K) = 1.46
G298 (kcal/mol) = -102.96
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW SX(349)+CH2X(54)=COXX(63)+CH3OX(47) 4.070000e+24 -0.274 52.199
1171. CHOX2(347) + CH2OX(56) ⇔ COXX(63) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -81.21
S298 (cal/mol*K) = -9.01
G298 (kcal/mol) = -78.53
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CHOX2(347)+CH2OX(56)=COXX(63)+CH3OX(47) 4.070000e+24 -0.274 52.199
1172. O*(11) + SX(400) ⇔ COXX(63) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -31.35
S298 (cal/mol*K) = -16.86
G298 (kcal/mol) = -26.32
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(400)=COXX(63)+CH3OX(47) 1.405000e+24 -0.101 22.156
1173. CX(32) + SX(399) ⇔ COXX(63) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -65.32
S298 (cal/mol*K) = -14.47
G298 (kcal/mol) = -61.01
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(32)+SX(399)=COXX(63)+CH3OX(47) 1.405000e+24 -0.101 22.156
1175. X(1) + SX(372) ⇔ COXX(63) + CH3OX(47) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -31.57
S298 (cal/mol*K) = -6.23
G298 (kcal/mol) = -29.72
! Template reaction: Surface_Dissociation ! Flux pairs: SX(372), CH3OX(47); SX(372), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(372)=COXX(63)+CH3OX(47) 7.359755e+22 -0.106 6.489
1176. X(1) + SX(373) ⇔ COXX(63) + CH3OX(47) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -117.01
S298 (cal/mol*K) = 25.09
G298 (kcal/mol) = -124.49
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(373), CH3OX(47); SX(373), COXX(63); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(373)=COXX(63)+CH3OX(47) 5.996619e+21 0.000 18.140
1177. CHOX2(347) + CH2O*(20) ⇔ COXX(63) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -69.09
S298 (cal/mol*K) = -27.66
G298 (kcal/mol) = -60.85
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW CHOX2(347)+CH2O*(20)=COXX(63)+CH3OX(47) 1.000000e+17 0.000 0.000
1178. CH2X(54) + SX(184) ⇔ CH3OX(47) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -41.64
S298 (cal/mol*K) = -28.28
G298 (kcal/mol) = -33.22
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2X(54)+SX(184)=CH3OX(47)+CH3OX(47) 2.810000e+24 -0.101 22.156
1179. CH2OX(56) + CH3OH*(23) ⇔ CH3OX(47) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -27.02
S298 (cal/mol*K) = -9.53
G298 (kcal/mol) = -24.18
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CH2OX(56)+CH3OH*(23)=CH3OX(47)+CH3OX(47) 4.215000e+24 -0.101 22.156
1180. X(1) + X(1) + OCCO(401) ⇔ CH3OX(47) + CH3OX(47) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -17.25
S298 (cal/mol*K) = -43.65
G298 (kcal/mol) = -4.25
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: OCCO(401), CH3OX(47); OCCO(401), CH3OX(47); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+OCCO(401)=CH3OX(47)+CH3OX(47) 1.600e-02 0.000 0.000 STICK
1181. X(1) + SX(396) ⇔ CH3OX(47) + CH3OX(47) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -21.10
S298 (cal/mol*K) = -14.82
G298 (kcal/mol) = -16.69
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(396), CH3OX(47); SX(396), CH3OX(47); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(396)=CH3OX(47)+CH3OX(47) 5.996619e+21 0.000 18.140
1182. CHOX2(64) ⇔ O*(11) + CHX(33) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+9.0+10.2+10.7
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(61.2347,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 61.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.67
S298 (cal/mol*K) = -2.06
G298 (kcal/mol) = 15.28
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: CHOX2(64), O*(11); CHOX2(64), CHX(33); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 61.2 kJ/mol to match endothermicity of reaction. CHOX2(64)=O*(11)+CHX(33) 8.960000e+10 0.422 14.635
1183. CHOX2(64) ⇔ CHOX2(402) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -46.3-17.1-7.4-2.5
SurfaceArrhenius(A=(1.11289e+12,'s^-1'), n=0, Ea=(558.425,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = 133.47
S298 (cal/mol*K) = 13.38
G298 (kcal/mol) = 129.48
! Template reaction: Surface_Migration ! Flux pairs: CHOX2(64), CHOX2(402); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration CHOX2(64)=CHOX2(402) 1.112889e+12 0.000 133.467
1184. H*(10) + COX2(403) ⇔ X(1) + CHOX2(64) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;H*] for rate rule [O=C;H*] Euclidian distance = 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -63.00
S298 (cal/mol*K) = -0.59
G298 (kcal/mol) = -62.83
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COX2(403), CHOX2(64); H*(10), CHOX2(64); ! Estimated using template [AdsorbateVdW;H*] for rate rule [O=C;H*] ! Euclidian distance = 2.0 ! family: Surface_Addition_Single_vdW H*(10)+COX2(403)=X(1)+CHOX2(64) 3.125000e+24 -0.475 28.011
1185. X(1) + CHOX2(64) ⇔ O*(11) + CHX2(404) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.1-9.6-0.7+3.7
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(506.976,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation""")
H298 (kcal/mol) = 121.17
S298 (cal/mol*K) = 6.54
G298 (kcal/mol) = 119.22
! Template reaction: Surface_Dissociation ! Flux pairs: CHOX2(64), O*(11); CHOX2(64), CHX2(404); ! Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation X(1)+CHOX2(64)=O*(11)+CHX2(404) 2.250000e+20 0.188 121.170
1186. X(1) + CHOX2(64) ⇔ OX2(263) + CHX(33) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.3+3.6+8.9+11.5
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(305.243,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 72.95
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = 73.19
! Template reaction: Surface_Dissociation ! Flux pairs: CHOX2(64), CHX(33); CHOX2(64), OX2(263); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHOX2(64)=OX2(263)+CHX(33) 1.460000e+24 -0.213 72.955
1187. CO2(4) + CHOX2(64) ⇔ SX(295) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(462.054,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 110.43
S298 (cal/mol*K) = -23.59
G298 (kcal/mol) = 117.46
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(295); CHOX2(64), SX(295); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CHOX2(64)=SX(295) 1.000e-01 0.000 110.434 STICK
1188. CO2(4) + CHOX2(64) ⇔ SX(296) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(585.178,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 584.7 to 585.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 139.75
S298 (cal/mol*K) = -26.63
G298 (kcal/mol) = 147.68
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(296); CHOX2(64), SX(296); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 584.7 to 585.2 kJ/mol to match endothermicity of reaction. CO2(4)+CHOX2(64)=SX(296) 1.000e-01 0.000 139.861 STICK
1189. CHOX2(64) + CH2O(6) ⇔ SX(405) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(380.132,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 90.85
S298 (cal/mol*K) = -27.46
G298 (kcal/mol) = 99.04
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(405); CHOX2(64), SX(405); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(64)+CH2O(6)=SX(405) 5.000e-02 0.000 90.854 STICK
1190. CHOX2(64) + CH2O(6) ⇔ SX(406) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(551.637,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 550.5 to 551.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 131.58
S298 (cal/mol*K) = -30.84
G298 (kcal/mol) = 140.77
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(406); CHOX2(64), SX(406); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 550.5 to 551.6 kJ/mol to match endothermicity of reaction. CHOX2(64)+CH2O(6)=SX(406) 5.000e-02 0.000 131.844 STICK
1191. CHOX2(64) + HCOOH(7) ⇔ SX(407) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(462.009,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 110.42
S298 (cal/mol*K) = -19.78
G298 (kcal/mol) = 116.32
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(407); CHOX2(64), SX(407); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(64)+HCOOH(7)=SX(407) 5.000e-02 0.000 110.423 STICK
1192. CHOX2(64) + HCOOH(7) ⇔ SX(408) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(617.042,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 147.48
S298 (cal/mol*K) = -26.45
G298 (kcal/mol) = 155.36
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(408); CHOX2(64), SX(408); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(64)+HCOOH(7)=SX(408) 5.000e-02 0.000 147.477 STICK
1193. CHOX2(64) + HCOOCH3(9) ⇔ SX(409) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(465.4,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 111.23
S298 (cal/mol*K) = -21.77
G298 (kcal/mol) = 117.72
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(409); CHOX2(64), SX(409); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(64)+HCOOCH3(9)=SX(409) 5.000e-02 0.000 111.233 STICK
1194. CHOX2(64) + HCOOCH3(9) ⇔ SX(410) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(620.433,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 148.29
S298 (cal/mol*K) = -28.43
G298 (kcal/mol) = 156.76
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(410); CHOX2(64), SX(410); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(64)+HCOOCH3(9)=SX(410) 5.000e-02 0.000 148.287 STICK
1195. O*(11) + CH2X2(411) ⇔ H*(10) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -19.42
S298 (cal/mol*K) = 1.54
G298 (kcal/mol) = -19.88
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+CH2X2(411)=H*(10)+CHOX2(64) 4.782614e+24 -0.188 37.177
1196. HOX2(281) + CHX(33) ⇔ H*(10) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#CH] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -29.34
S298 (cal/mol*K) = -3.65
G298 (kcal/mol) = -28.25
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#CH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW HOX2(281)+CHX(33)=H*(10)+CHOX2(64) 2.391307e+24 -0.188 37.177
1198. X(1) + SX(412) ⇔ H*(10) + CHOX2(64) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.5+13.5+14.8+15.5
SurfaceArrhenius(A=(2.99831e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -48.57
S298 (cal/mol*K) = -9.77
G298 (kcal/mol) = -45.65
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(412), CHOX2(64); SX(412), H*(10); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+SX(412)=H*(10)+CHOX2(64) 2.998309e+21 0.000 18.140 DUPLICATE
1199. X(1) + SX(412) ⇔ H*(10) + CHOX2(64) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+12.5+14.1+14.9
SurfaceArrhenius(A=(3.67e+17,'m^2/(mol*s)'), n=-0.086, Ea=(92.9,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 29 used for O-H;VacantSite Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -48.57
S298 (cal/mol*K) = -9.77
G298 (kcal/mol) = -45.65
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(412), H*(10); SX(412), CHOX2(64); ! From training reaction 29 used for O-H;VacantSite ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+SX(412)=H*(10)+CHOX2(64) 3.670000e+21 -0.086 22.204 DUPLICATE
1200. H2X(51) + COX2(403) ⇔ H*(10) + CHOX2(64) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;H-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -66.65
S298 (cal/mol*K) = -21.92
G298 (kcal/mol) = -60.12
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;H-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2X(51)+COX2(403)=H*(10)+CHOX2(64) 2.000000e+17 0.000 0.000
1201. O2X2(185) + CHX(33) ⇔ O*(11) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -63.86
S298 (cal/mol*K) = 0.11
G298 (kcal/mol) = -63.89
! Template reaction: Surface_Abstraction ! Flux pairs: O2X2(185), CHOX2(64); CHX(33), O*(11); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(185)+CHX(33)=O*(11)+CHOX2(64) 8.800000e+22 0.101 10.134
1202. OH*(12) + COX2(403) ⇔ O*(11) + CHOX2(64) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -66.42
S298 (cal/mol*K) = -5.01
G298 (kcal/mol) = -64.93
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW OH*(12)+COX2(403)=O*(11)+CHOX2(64) 1.845000e+20 0.000 0.000
1203. SX(413) ⇔ O*(11) + CHOX2(64) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+12.5+12.6+12.6
SurfaceArrhenius(A=(1.792e+11,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -101.03
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -97.96
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(413), CHOX2(64); SX(413), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Bidentate_Dissociation SX(413)=O*(11)+CHOX2(64) 1.792000e+11 0.422 0.000
1204. X(1) + SX(414) ⇔ O*(11) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -119.84
S298 (cal/mol*K) = -9.85
G298 (kcal/mol) = -116.90
! Template reaction: Surface_Dissociation ! Flux pairs: SX(414), CHOX2(64); SX(414), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(414)=O*(11)+CHOX2(64) 2.250000e+20 0.188 7.075
1205. X(1) + SX(282) ⇔ O*(11) + CHOX2(64) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+12.0+13.4+14.0
SurfaceArrhenius(A=(4.64e+19,'m^2/(mol*s)'), n=-1, Ea=(89.3,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [OC;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -0.67
S298 (cal/mol*K) = -16.15
G298 (kcal/mol) = 4.14
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: SX(282), CHOX2(64); SX(282), O*(11); ! Estimated using an average for rate rule [OC;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Double_vdW X(1)+SX(282)=O*(11)+CHOX2(64) 4.640000e+23 -1.000 21.343
1207. O*(11) + SX(412) ⇔ OH*(12) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.15
S298 (cal/mol*K) = -5.35
G298 (kcal/mol) = -43.55
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(412)=OH*(12)+CHOX2(64) 4.070000e+24 -0.274 52.199 DUPLICATE
1208. HO2X(286) + CHX(33) ⇔ OH*(12) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#CH] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -103.11
S298 (cal/mol*K) = -4.17
G298 (kcal/mol) = -101.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#CH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW HO2X(286)+CHX(33)=OH*(12)+CHOX2(64) 4.070000e+24 -0.274 52.199
1209. O*(11) + SX(412) ⇔ OH*(12) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 34 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.15
S298 (cal/mol*K) = -5.35
G298 (kcal/mol) = -43.55
! Template reaction: Surface_Abstraction_vdW ! From training reaction 34 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(412)=OH*(12)+CHOX2(64) 4.070000e+24 -0.274 52.199 DUPLICATE
1210. X(1) + SX(55) ⇔ OH*(12) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+9.3+12.6+14.3
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(196.409,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 46.94
S298 (cal/mol*K) = 2.93
G298 (kcal/mol) = 46.07
! Template reaction: Surface_Dissociation ! Flux pairs: SX(55), OH*(12); SX(55), CHOX2(64); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(55)=OH*(12)+CHOX2(64) 1.460000e+24 -0.213 46.943
1211. X(1) + SX(415) ⇔ OH*(12) + CHOX2(64) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -87.41
S298 (cal/mol*K) = -4.18
G298 (kcal/mol) = -86.17
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(415), CHOX2(64); SX(415), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(415)=OH*(12)+CHOX2(64) 5.996619e+21 0.000 18.140
1212. H2O*(13) + COX2(403) ⇔ OH*(12) + CHOX2(64) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -44.38
S298 (cal/mol*K) = -13.40
G298 (kcal/mol) = -40.39
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+COX2(403)=OH*(12)+CHOX2(64) 2.000000e+17 0.000 0.000
1213. OH*(12) + SX(412) ⇔ H2O*(13) + CHOX2(64) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -140.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -67.19
S298 (cal/mol*K) = 3.04
G298 (kcal/mol) = -68.10
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -140.6 to 0.0 kJ/mol. OH*(12)+SX(412)=H2O*(13)+CHOX2(64) 1.000000e+17 0.000 0.000
1214. H*(10) + SX(415) ⇔ H2O*(13) + CHOX2(64) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -221.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -106.04
S298 (cal/mol*K) = 8.62
G298 (kcal/mol) = -108.61
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -221.8 to 0.0 kJ/mol. H*(10)+SX(415)=H2O*(13)+CHOX2(64) 1.000000e+17 0.000 0.000
1216. H2O*(13) + CHOX2(64) ⇔ H*(10) + SX(55) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -28.32
S298 (cal/mol*K) = -15.74
G298 (kcal/mol) = -23.63
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+CHOX2(64)=H*(10)+SX(55) 4.782614e+24 -0.188 37.177
1217. O*(11) + SX(416) ⇔ CO*(14) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -84.45
S298 (cal/mol*K) = -3.73
G298 (kcal/mol) = -83.34
! Template reaction: Surface_Abstraction ! Flux pairs: SX(416), CHOX2(64); O*(11), CO*(14); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(416)=CO*(14)+CHOX2(64) 5.296934e+21 -0.037 14.364
1218. CO*(14) + CHOX2(64) ⇔ CO2XX(52) + CHX(33) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -19.13
S298 (cal/mol*K) = -9.46
G298 (kcal/mol) = -16.32
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(64), CO2XX(52); CO*(14), CHX(33); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CO*(14)+CHOX2(64)=CO2XX(52)+CHX(33) 1.390000e+21 0.101 4.541
1219. COX2(403) + HCO*(16) ⇔ CO*(14) + CHOX2(64) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -67.26
S298 (cal/mol*K) = -7.14
G298 (kcal/mol) = -65.13
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Adsorption_Abstraction_vdW COX2(403)+HCO*(16)=CO*(14)+CHOX2(64) 1.845000e+20 0.000 0.000
1220. SX(417) ⇔ CO*(14) + CHOX2(64) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -119.87
S298 (cal/mol*K) = -12.08
G298 (kcal/mol) = -116.27
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(417), CHOX2(64); SX(417), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(417)=CO*(14)+CHOX2(64) 8.960000e+10 0.422 0.000
1221. X(1) + SX(418) ⇔ CO*(14) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -122.21
S298 (cal/mol*K) = -13.43
G298 (kcal/mol) = -118.20
! Template reaction: Surface_Dissociation ! Flux pairs: SX(418), CHOX2(64); SX(418), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(418)=CO*(14)+CHOX2(64) 1.460000e+24 -0.213 12.978
1222. CO*(14) + CHOX2(64) ⇔ X(1) + SX(357) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -65.0-23.8-10.0-3.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(789.483,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 188.69
S298 (cal/mol*K) = 23.18
G298 (kcal/mol) = 181.78
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(64), SX(357); CO*(14), SX(357); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+CHOX2(64)=X(1)+SX(357) 3.048000e+21 0.000 188.691
1223. X(1) + SX(419) ⇔ CO*(14) + CHOX2(64) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+12.3+13.7+14.3
SurfaceArrhenius(A=(9.28e+19,'m^2/(mol*s)'), n=-1, Ea=(89.3,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -16.87
S298 (cal/mol*K) = -16.31
G298 (kcal/mol) = -12.01
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: SX(419), CHOX2(64); SX(419), CO*(14); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW X(1)+SX(419)=CO*(14)+CHOX2(64) 9.280000e+23 -1.000 21.343
1224. CO2*(15) + CHOX2(64) ⇔ X(1) + SX(295) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.3-4.5+3.3+7.3
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(457.715,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 109.40
S298 (cal/mol*K) = -0.39
G298 (kcal/mol) = 109.51
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(295); CO2*(15), SX(295); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CHOX2(64)=X(1)+SX(295) 6.250000e+24 -0.475 109.397
1225. CO2*(15) + CHOX2(64) ⇔ X(1) + SX(296) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -41.1-10.9-0.9+4.1
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(580.364,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 138.71
S298 (cal/mol*K) = -3.43
G298 (kcal/mol) = 139.73
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(296); CO2*(15), SX(296); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CHOX2(64)=X(1)+SX(296) 6.250000e+24 -0.475 138.710
1226. CO2*(15) + CHOX2(64) ⇔ O*(11) + SX(420) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7+1.4+6.5+9.0
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(289.724,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 69.25
S298 (cal/mol*K) = -3.69
G298 (kcal/mol) = 70.35
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CHOX2(64)=O*(11)+SX(420) 3.690000e+20 0.000 69.246
1227. CO2*(15) + CHOX2(64) ⇔ CO3X2(284) + CHX(33) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.9-4.1+2.8+6.2
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(396.521,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 94.77
S298 (cal/mol*K) = -2.62
G298 (kcal/mol) = 95.55
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CHOX2(64)=CO3X2(284)+CHX(33) 3.690000e+20 0.000 94.771
1228. CO2*(15) + CHOX2(64) ⇔ O*(11) + SX(418) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.8-11.6-2.2+2.5
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(539.407,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 128.92
S298 (cal/mol*K) = -1.89
G298 (kcal/mol) = 129.48
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CHOX2(64)=O*(11)+SX(418) 3.690000e+20 0.000 128.921
1229. CO2*(15) + CHOX2(64) ⇔ CO3X2(285) + CHX(33) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -46.7-15.0-4.5+0.8
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(605.266,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 144.66
S298 (cal/mol*K) = 1.07
G298 (kcal/mol) = 144.34
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CHOX2(64)=CO3X2(285)+CHX(33) 3.690000e+20 0.000 144.662
1231. O*(11) + SX(421) ⇔ HCO*(16) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -4.05
S298 (cal/mol*K) = 1.19
G298 (kcal/mol) = -4.41
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(421)=HCO*(16)+CHOX2(64) 1.405000e+24 -0.101 22.156
1232. CHX(33) + SX(282) ⇔ HCO*(16) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*#CH] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -29.32
S298 (cal/mol*K) = -5.07
G298 (kcal/mol) = -27.80
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*#CH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHX(33)+SX(282)=HCO*(16)+CHOX2(64) 1.405000e+24 -0.101 22.156
1233. CO*(14) + SX(412) ⇔ HCO*(16) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -44.31
S298 (cal/mol*K) = -3.22
G298 (kcal/mol) = -43.35
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(412)=HCO*(16)+CHOX2(64) 4.070000e+24 -0.274 52.199
1234. X(1) + SX(422) ⇔ HCO*(16) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -31.18
S298 (cal/mol*K) = 1.50
G298 (kcal/mol) = -31.63
! Template reaction: Surface_Dissociation ! Flux pairs: SX(422), HCO*(16); SX(422), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(422)=HCO*(16)+CHOX2(64) 7.359755e+22 -0.106 6.489
1235. HCO*(16) + CHOX2(64) ⇔ X(1) + SX(423) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -79.9-31.2-15.0-6.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(932.635,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 222.91
S298 (cal/mol*K) = 5.86
G298 (kcal/mol) = 221.16
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(64), SX(423); HCO*(16), SX(423); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+CHOX2(64)=X(1)+SX(423) 3.048000e+21 0.000 222.905
1236. X(1) + SX(424) ⇔ HCO*(16) + CHOX2(64) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -60.57
S298 (cal/mol*K) = -5.13
G298 (kcal/mol) = -59.04
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(424), CHOX2(64); SX(424), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(424)=HCO*(16)+CHOX2(64) 5.996619e+21 0.000 18.140
1237. COX2(403) + CH2O*(20) ⇔ HCO*(16) + CHOX2(64) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = -15.53
G298 (kcal/mol) = -63.83
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW COX2(403)+CH2O*(20)=HCO*(16)+CHOX2(64) 2.000000e+17 0.000 0.000
1238. O*(11) + SX(422) ⇔ CHOX2(64) + HCOO*(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -40.81
S298 (cal/mol*K) = -4.28
G298 (kcal/mol) = -39.53
! Template reaction: Surface_Abstraction ! Flux pairs: SX(422), HCOO*(17); O*(11), CHOX2(64); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(422)=CHOX2(64)+HCOO*(17) 5.296934e+21 -0.037 14.364
1239. O*(11) + SX(424) ⇔ CHOX2(64) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -70.20
S298 (cal/mol*K) = -10.91
G298 (kcal/mol) = -66.94
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(424)=CHOX2(64)+HCOO*(17) 4.070000e+24 -0.274 52.199 DUPLICATE
1240. CHX(33) + SX(300) ⇔ CHOX2(64) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#CH] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -127.32
S298 (cal/mol*K) = -10.10
G298 (kcal/mol) = -124.31
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#CH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHX(33)+SX(300)=CHOX2(64)+HCOO*(17) 4.070000e+24 -0.274 52.199
1241. O*(11) + SX(424) ⇔ CHOX2(64) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -70.20
S298 (cal/mol*K) = -10.91
G298 (kcal/mol) = -66.94
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(424)=CHOX2(64)+HCOO*(17) 4.070000e+24 -0.274 52.199 DUPLICATE
1243. X(1) + SX(425) ⇔ CHOX2(64) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+15.8+17.0+17.6
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(70.7892,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 69.4 to 70.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.58
S298 (cal/mol*K) = -9.18
G298 (kcal/mol) = 19.32
! Template reaction: Surface_Dissociation ! Flux pairs: SX(425), HCOO*(17); SX(425), CHOX2(64); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 69.4 to 70.8 kJ/mol to match endothermicity of reaction. X(1)+SX(425)=CHOX2(64)+HCOO*(17) 1.460000e+24 -0.213 16.919
1244. X(1) + SX(426) ⇔ CHOX2(64) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -80.85
S298 (cal/mol*K) = -11.13
G298 (kcal/mol) = -77.54
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(426), CHOX2(64); SX(426), HCOO*(17); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(426)=CHOX2(64)+HCOO*(17) 5.996619e+21 0.000 18.140
1245. CO2*(15) + SX(412) ⇔ CHOX2(64) + HCOO*(17) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -47.22
S298 (cal/mol*K) = -24.32
G298 (kcal/mol) = -39.97
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(412)=CHOX2(64)+HCOO*(17) 2.000000e+17 0.000 0.000
1246. COX2(403) + HCOOH*(19) ⇔ CHOX2(64) + HCOO*(17) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -63.16
S298 (cal/mol*K) = -11.61
G298 (kcal/mol) = -59.70
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW COX2(403)+HCOOH*(19)=CHOX2(64)+HCOO*(17) 1.000000e+17 0.000 0.000
1247. CHOX2(64) + COOH*(18) ⇔ CO*(14) + SX(55) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -41.62
S298 (cal/mol*K) = -9.00
G298 (kcal/mol) = -38.94
! Template reaction: Surface_Abstraction ! Flux pairs: COOH*(18), SX(55); CHOX2(64), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction CHOX2(64)+COOH*(18)=CO*(14)+SX(55) 1.390000e+21 0.101 4.541
1248. O*(11) + SX(427) ⇔ CHOX2(64) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -17.77
S298 (cal/mol*K) = 0.79
G298 (kcal/mol) = -18.01
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(427)=CHOX2(64)+COOH*(18) 1.405000e+24 -0.101 22.156
1249. CHX(33) + SX(288) ⇔ CHOX2(64) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*#CH] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.38
S298 (cal/mol*K) = -2.03
G298 (kcal/mol) = -19.77
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*#CH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHX(33)+SX(288)=CHOX2(64)+COOH*(18) 1.405000e+24 -0.101 22.156
1250. CO*(14) + SX(415) ⇔ CHOX2(64) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -92.73
S298 (cal/mol*K) = 1.89
G298 (kcal/mol) = -93.29
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(415)=CHOX2(64)+COOH*(18) 4.070000e+24 -0.274 52.199
1252. X(1) + SX(428) ⇔ CHOX2(64) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -19.55
S298 (cal/mol*K) = 0.38
G298 (kcal/mol) = -19.66
! Template reaction: Surface_Dissociation ! Flux pairs: SX(428), COOH*(18); SX(428), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(428)=CHOX2(64)+COOH*(18) 7.359755e+22 -0.106 6.489
1253. CHOX2(64) + COOH*(18) ⇔ X(1) + SX(429) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -80.5-31.5-15.2-7.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(938.263,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 224.25
S298 (cal/mol*K) = 3.69
G298 (kcal/mol) = 223.15
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(64), SX(429); COOH*(18), SX(429); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta CHOX2(64)+COOH*(18)=X(1)+SX(429) 3.048000e+21 0.000 224.250
1254. X(1) + SX(430) ⇔ CHOX2(64) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -53.62
S298 (cal/mol*K) = -3.36
G298 (kcal/mol) = -52.62
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(430), CHOX2(64); SX(430), COOH*(18); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(430)=CHOX2(64)+COOH*(18) 5.996619e+21 0.000 18.140
1255. CO2*(15) + SX(412) ⇔ CHOX2(64) + COOH*(18) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -43.75
S298 (cal/mol*K) = -14.61
G298 (kcal/mol) = -39.40
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(412)=CHOX2(64)+COOH*(18) 2.000000e+17 0.000 0.000
1256. COX2(403) + HCOOH*(19) ⇔ CHOX2(64) + COOH*(18) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -59.69
S298 (cal/mol*K) = -1.90
G298 (kcal/mol) = -59.12
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW COX2(403)+HCOOH*(19)=CHOX2(64)+COOH*(18) 1.000000e+17 0.000 0.000
1257. OH*(12) + SX(424) ⇔ CHOX2(64) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -153.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -73.46
S298 (cal/mol*K) = -4.31
G298 (kcal/mol) = -72.18
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -153.7 to 0.0 kJ/mol. OH*(12)+SX(424)=CHOX2(64)+HCOOH*(19) 1.000000e+17 0.000 0.000
1258. HCOO*(17) + SX(412) ⇔ CHOX2(64) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -101.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -48.41
S298 (cal/mol*K) = 1.26
G298 (kcal/mol) = -48.79
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -101.3 to 0.0 kJ/mol. HCOO*(17)+SX(412)=CHOX2(64)+HCOOH*(19) 1.000000e+17 0.000 0.000
1259. HCO*(16) + SX(415) ⇔ CHOX2(64) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -209.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -100.30
S298 (cal/mol*K) = -3.36
G298 (kcal/mol) = -99.30
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -209.8 to 0.0 kJ/mol. HCO*(16)+SX(415)=CHOX2(64)+HCOOH*(19) 1.000000e+17 0.000 0.000
1260. COOH*(18) + SX(412) ⇔ CHOX2(64) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -108.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -51.88
S298 (cal/mol*K) = -8.46
G298 (kcal/mol) = -49.36
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -108.5 to 0.0 kJ/mol. COOH*(18)+SX(412)=CHOX2(64)+HCOOH*(19) 1.000000e+17 0.000 0.000
1261. H*(10) + SX(430) ⇔ CHOX2(64) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -119.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -56.93
S298 (cal/mol*K) = -2.05
G298 (kcal/mol) = -56.32
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -119.1 to 0.0 kJ/mol. H*(10)+SX(430)=CHOX2(64)+HCOOH*(19) 1.000000e+17 0.000 0.000
1262. H*(10) + SX(426) ⇔ CHOX2(64) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -168.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -80.70
S298 (cal/mol*K) = -0.10
G298 (kcal/mol) = -80.67
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -168.8 to 0.0 kJ/mol. H*(10)+SX(426)=CHOX2(64)+HCOOH*(19) 1.000000e+17 0.000 0.000
1263. CHOX2(64) + HCOOH*(19) ⇔ OH*(12) + SX(422) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C=R;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 44.07
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = 44.77
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C=R;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CHOX2(64)+HCOOH*(19)=OH*(12)+SX(422) 4.070000e+24 -0.274 52.199
1265. CHOX2(64) + HCOOH*(19) ⇔ HCO*(16) + SX(55) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -34.05
S298 (cal/mol*K) = -3.76
G298 (kcal/mol) = -32.93
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CHOX2(64)+HCOOH*(19)=HCO*(16)+SX(55) 1.405000e+24 -0.101 22.156
1267. CHOX2(64) + HCOOH*(19) ⇔ H*(10) + SX(428) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 22.86
S298 (cal/mol*K) = -1.69
G298 (kcal/mol) = 23.37
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CHOX2(64)+HCOOH*(19)=H*(10)+SX(428) 2.391307e+24 -0.188 37.177
1268. CHOX2(64) + HCOOH*(19) ⇔ H*(10) + SX(425) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -16.74
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -16.19
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CHOX2(64)+HCOOH*(19)=H*(10)+SX(425) 2.391307e+24 -0.188 37.177
1269. CHOX2(64) + HCOOH*(19) ⇔ X(1) + SX(407) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.7-6.4+2.0+6.2
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(487.029,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 116.40
S298 (cal/mol*K) = 13.36
G298 (kcal/mol) = 112.42
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(407); HCOOH*(19), SX(407); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CHOX2(64)+HCOOH*(19)=X(1)+SX(407) 3.125000e+24 -0.475 116.403
1270. CHOX2(64) + HCOOH*(19) ⇔ X(1) + SX(408) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.9-14.5-3.4+2.2
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(642.063,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 153.46
S298 (cal/mol*K) = 6.69
G298 (kcal/mol) = 151.46
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(408); HCOOH*(19), SX(408); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CHOX2(64)+HCOOH*(19)=X(1)+SX(408) 3.125000e+24 -0.475 153.457
1271. CHOX2(64) + HCOOH*(19) ⇔ O*(11) + SX(431) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.7+0.8+5.9+8.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(296.567,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 70.88
S298 (cal/mol*K) = 6.99
G298 (kcal/mol) = 68.80
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+HCOOH*(19)=O*(11)+SX(431) 1.845000e+20 0.000 70.881
1272. CHOX2(64) + HCOOH*(19) ⇔ CHX(33) + SX(311) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.0-0.9+4.8+7.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(327.854,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 78.36
S298 (cal/mol*K) = 12.49
G298 (kcal/mol) = 74.64
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+HCOOH*(19)=CHX(33)+SX(311) 1.845000e+20 0.000 78.359
1273. CHOX2(64) + HCOOH*(19) ⇔ O*(11) + SX(432) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -38.9-11.3-2.1+2.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(527.762,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 126.14
S298 (cal/mol*K) = 5.12
G298 (kcal/mol) = 124.61
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+HCOOH*(19)=O*(11)+SX(432) 1.845000e+20 0.000 126.138
1274. CHOX2(64) + HCOOH*(19) ⇔ CHX(33) + SX(313) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -38.7-11.2-2.1+2.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(526.36,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 125.80
S298 (cal/mol*K) = 12.08
G298 (kcal/mol) = 122.20
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+HCOOH*(19)=CHX(33)+SX(313) 1.845000e+20 0.000 125.803
1275. CHOX2(64) + HCOOH*(19) ⇔ COXX(63) + CH3O2X(50) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+12.1+13.5+14.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(78.8721,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 18.85
S298 (cal/mol*K) = 1.32
G298 (kcal/mol) = 18.46
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+HCOOH*(19)=COXX(63)+CH3O2X(50) 1.845000e+20 0.000 18.851
1276. HCO*(16) + SX(412) ⇔ CHOX2(64) + CH2O*(20) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -90.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -43.11
S298 (cal/mol*K) = 5.17
G298 (kcal/mol) = -44.65
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -90.2 to 0.0 kJ/mol. HCO*(16)+SX(412)=CHOX2(64)+CH2O*(20) 1.000000e+17 0.000 0.000
1277. H*(10) + SX(424) ⇔ CHOX2(64) + CH2O*(20) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -115.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -55.11
S298 (cal/mol*K) = 9.81
G298 (kcal/mol) = -58.04
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -115.3 to 0.0 kJ/mol. H*(10)+SX(424)=CHOX2(64)+CH2O*(20) 1.000000e+17 0.000 0.000
1279. CHOX2(64) + CH2O*(20) ⇔ H*(10) + SX(422) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 25.73
S298 (cal/mol*K) = -16.44
G298 (kcal/mol) = 30.63
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(64)+CH2O*(20)=H*(10)+SX(422) 4.782614e+24 -0.188 37.177
1280. CHOX2(64) + CH2O*(20) ⇔ X(1) + SX(405) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.0-3.5+3.9+7.6
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(432.384,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 103.34
S298 (cal/mol*K) = -7.99
G298 (kcal/mol) = 105.72
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(405); CH2O*(20), SX(405); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CHOX2(64)+CH2O*(20)=X(1)+SX(405) 3.125000e+24 -0.475 103.342
1281. CHOX2(64) + CH2O*(20) ⇔ X(1) + SX(406) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -43.8-12.4-2.0+3.2
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(602.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 144.07
S298 (cal/mol*K) = -11.38
G298 (kcal/mol) = 147.46
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(406); CH2O*(20), SX(406); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CHOX2(64)+CH2O*(20)=X(1)+SX(406) 3.125000e+24 -0.475 144.071
1282. CHOX2(64) + CH2O*(20) ⇔ O*(11) + SX(433) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.8+2.7+7.2+9.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(259.346,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 61.99
S298 (cal/mol*K) = -10.05
G298 (kcal/mol) = 64.98
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+CH2O*(20)=O*(11)+SX(433) 1.845000e+20 0.000 61.985
1283. CHOX2(64) + CH2O*(20) ⇔ CHX(33) + SX(315) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4+1.4+6.4+8.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(283.926,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 67.86
S298 (cal/mol*K) = -8.33
G298 (kcal/mol) = 70.34
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+CH2O*(20)=CHX(33)+SX(315) 1.845000e+20 0.000 67.860
1284. CHOX2(64) + CH2O*(20) ⇔ O*(11) + SX(434) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.3-8.5-0.3+3.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(474.489,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 113.41
S298 (cal/mol*K) = -9.69
G298 (kcal/mol) = 116.29
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+CH2O*(20)=O*(11)+SX(434) 1.845000e+20 0.000 113.406
1285. CHOX2(64) + CH2O*(20) ⇔ CHX(33) + SX(317) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.6-8.7-0.4+3.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(477.317,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 114.08
S298 (cal/mol*K) = -8.40
G298 (kcal/mol) = 116.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+CH2O*(20)=CHX(33)+SX(317) 1.845000e+20 0.000 114.082
1286. O*(11) + SX(435) ⇔ CHOX2(64) + CH3O*(21) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -0.71
S298 (cal/mol*K) = -0.84
G298 (kcal/mol) = -0.45
! Template reaction: Surface_Abstraction ! Flux pairs: SX(435), CH3O*(21); O*(11), CHOX2(64); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(435)=CHOX2(64)+CH3O*(21) 5.296934e+21 -0.037 14.364
1287. O*(11) + SX(436) ⇔ CHOX2(64) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -60.44
S298 (cal/mol*K) = -5.27
G298 (kcal/mol) = -58.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(436)=CHOX2(64)+CH3O*(21) 4.070000e+24 -0.274 52.199 DUPLICATE
1288. CHX(33) + SX(319) ⇔ CHOX2(64) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#CH] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -104.40
S298 (cal/mol*K) = -6.53
G298 (kcal/mol) = -102.45
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#CH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHX(33)+SX(319)=CHOX2(64)+CH3O*(21) 4.070000e+24 -0.274 52.199
1289. O*(11) + SX(436) ⇔ CHOX2(64) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -60.44
S298 (cal/mol*K) = -5.27
G298 (kcal/mol) = -58.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(436)=CHOX2(64)+CH3O*(21) 4.070000e+24 -0.274 52.199 DUPLICATE
1291. X(1) + SX(58) ⇔ CHOX2(64) + CH3O*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+10.5+13.5+14.9
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(172.973,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 172.7 to 173.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.28
S298 (cal/mol*K) = 0.91
G298 (kcal/mol) = 41.01
! Template reaction: Surface_Dissociation ! Flux pairs: SX(58), CH3O*(21); SX(58), CHOX2(64); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 172.7 to 173.0 kJ/mol to match endothermicity of reaction. X(1)+SX(58)=CHOX2(64)+CH3O*(21) 1.460000e+24 -0.213 41.342
1292. X(1) + SX(437) ⇔ CHOX2(64) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -89.77
S298 (cal/mol*K) = -5.98
G298 (kcal/mol) = -87.99
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(437), CHOX2(64); SX(437), CH3O*(21); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(437)=CHOX2(64)+CH3O*(21) 5.996619e+21 0.000 18.140
1293. CH2O*(20) + SX(412) ⇔ CHOX2(64) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -49.88
S298 (cal/mol*K) = -27.35
G298 (kcal/mol) = -41.73
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(412)=CHOX2(64)+CH3O*(21) 1.000000e+17 0.000 0.000
1294. COX2(403) + CH3OH*(23) ⇔ CHOX2(64) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -49.22
S298 (cal/mol*K) = -11.63
G298 (kcal/mol) = -45.76
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW COX2(403)+CH3OH*(23)=CHOX2(64)+CH3O*(21) 1.000000e+17 0.000 0.000
1295. O*(11) + SX(438) ⇔ CHOX2(64) + CH3O2*(22) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -1.61
S298 (cal/mol*K) = 7.76
G298 (kcal/mol) = -3.92
! Template reaction: Surface_Abstraction ! Flux pairs: SX(438), CH3O2*(22); O*(11), CHOX2(64); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(438)=CHOX2(64)+CH3O2*(22) 5.296934e+21 -0.037 14.364
1296. O*(11) + SX(439) ⇔ CHOX2(64) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.28
S298 (cal/mol*K) = 2.67
G298 (kcal/mol) = -53.07
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(439)=CHOX2(64)+CH3O2*(22) 4.070000e+24 -0.274 52.199 DUPLICATE
1297. CHX(33) + SX(325) ⇔ CHOX2(64) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#CH] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -98.95
S298 (cal/mol*K) = -0.14
G298 (kcal/mol) = -98.91
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#CH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHX(33)+SX(325)=CHOX2(64)+CH3O2*(22) 4.070000e+24 -0.274 52.199
1298. COXX(63) + SX(184) ⇔ CHOX2(64) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*#C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.77
S298 (cal/mol*K) = -19.34
G298 (kcal/mol) = 21.53
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*#C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW COXX(63)+SX(184)=CHOX2(64)+CH3O2*(22) 8.140000e+24 -0.274 52.199
1299. O*(11) + SX(439) ⇔ CHOX2(64) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.28
S298 (cal/mol*K) = 2.67
G298 (kcal/mol) = -53.07
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(439)=CHOX2(64)+CH3O2*(22) 4.070000e+24 -0.274 52.199 DUPLICATE
1300. CH2O*(20) + SX(55) ⇔ CHOX2(64) + CH3O2*(22) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+5.9+9.3+11.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(199.015,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 47.57
S298 (cal/mol*K) = -8.03
G298 (kcal/mol) = 49.96
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(55)=CHOX2(64)+CH3O2*(22) 1.845000e+20 0.000 47.566
1302. X(1) + SX(440) ⇔ CHOX2(64) + CH3O2*(22) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.8+8.8+12.3+14.1
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(204.981,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 48.99
S298 (cal/mol*K) = 9.48
G298 (kcal/mol) = 46.17
! Template reaction: Surface_Dissociation ! Flux pairs: SX(440), CH3O2*(22); SX(440), CHOX2(64); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(440)=CHOX2(64)+CH3O2*(22) 1.460000e+24 -0.213 48.992
1303. X(1) + SX(441) ⇔ CHOX2(64) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -79.60
S298 (cal/mol*K) = 1.10
G298 (kcal/mol) = -79.93
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(441), CHOX2(64); SX(441), CH3O2*(22); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(441)=CHOX2(64)+CH3O2*(22) 5.996619e+21 0.000 18.140
1304. CH2O*(20) + SX(415) ⇔ CHOX2(64) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -86.79
S298 (cal/mol*K) = -15.14
G298 (kcal/mol) = -82.28
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(415)=CHOX2(64)+CH3O2*(22) 1.000000e+17 0.000 0.000
1305. SX(412) + HCOOH*(19) ⇔ CHOX2(64) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -29.59
S298 (cal/mol*K) = -6.61
G298 (kcal/mol) = -27.62
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW SX(412)+HCOOH*(19)=CHOX2(64)+CH3O2*(22) 1.000000e+17 0.000 0.000
1306. COX2(403) + SX(184) ⇔ CHOX2(64) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -50.57
S298 (cal/mol*K) = -25.39
G298 (kcal/mol) = -43.00
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW COX2(403)+SX(184)=CHOX2(64)+CH3O2*(22) 2.000000e+17 0.000 0.000
1307. OH*(12) + SX(436) ⇔ CHOX2(64) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -162.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -77.64
S298 (cal/mol*K) = 1.36
G298 (kcal/mol) = -78.05
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -162.4 to 0.0 kJ/mol. OH*(12)+SX(436)=CHOX2(64)+CH3OH*(23) 1.000000e+17 0.000 0.000
1308. SX(412) + CH3O*(21) ⇔ CHOX2(64) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -130.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -62.34
S298 (cal/mol*K) = 1.28
G298 (kcal/mol) = -62.72
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -130.4 to 0.0 kJ/mol. SX(412)+CH3O*(21)=CHOX2(64)+CH3OH*(23) 1.000000e+17 0.000 0.000
1309. SX(415) + CH3X(57) ⇔ CHOX2(64) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -220.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -105.48
S298 (cal/mol*K) = 1.53
G298 (kcal/mol) = -105.94
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -220.7 to 0.0 kJ/mol. SX(415)+CH3X(57)=CHOX2(64)+CH3OH*(23) 1.000000e+17 0.000 0.000
1310. SX(412) + CH3OX(47) ⇔ CHOX2(64) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -101.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -48.66
S298 (cal/mol*K) = 1.06
G298 (kcal/mol) = -48.98
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -101.8 to 0.0 kJ/mol. SX(412)+CH3OX(47)=CHOX2(64)+CH3OH*(23) 1.000000e+17 0.000 0.000
1311. H*(10) + SX(439) ⇔ CHOX2(64) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -149.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -71.42
S298 (cal/mol*K) = 2.68
G298 (kcal/mol) = -72.21
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -149.4 to 0.0 kJ/mol. H*(10)+SX(439)=CHOX2(64)+CH3OH*(23) 1.000000e+17 0.000 0.000
1312. H*(10) + SX(437) ⇔ CHOX2(64) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -216.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -103.55
S298 (cal/mol*K) = 5.06
G298 (kcal/mol) = -105.06
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -216.6 to 0.0 kJ/mol. H*(10)+SX(437)=CHOX2(64)+CH3OH*(23) 1.000000e+17 0.000 0.000
1313. CHOX2(64) + CH3OH*(23) ⇔ OH*(12) + SX(435) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 17.90
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = 19.63
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CHOX2(64)+CH3OH*(23)=OH*(12)+SX(435) 4.070000e+24 -0.274 52.199
1315. CHOX2(64) + CH3OH*(23) ⇔ SX(55) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -28.87
S298 (cal/mol*K) = -8.65
G298 (kcal/mol) = -26.30
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CHOX2(64)+CH3OH*(23)=SX(55)+CH3X(57) 1.405000e+24 -0.101 22.156
1317. CHOX2(64) + CH3OH*(23) ⇔ H*(10) + SX(438) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+12.2+14.8+16.2
SurfaceArrhenius(A=(7.17392e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 20.75
S298 (cal/mol*K) = -7.77
G298 (kcal/mol) = 23.06
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHOX2(64)+CH3OH*(23)=H*(10)+SX(438) 7.173922e+24 -0.188 37.177
1318. CHOX2(64) + CH3OH*(23) ⇔ H*(10) + SX(58) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -27.50
S298 (cal/mol*K) = -11.96
G298 (kcal/mol) = -23.94
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CHOX2(64)+CH3OH*(23)=H*(10)+SX(58) 2.391307e+24 -0.188 37.177
1319. O*(11) + SX(417) ⇔ CO2XX(52) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -153.68
S298 (cal/mol*K) = -19.48
G298 (kcal/mol) = -147.87
! Template reaction: Surface_Abstraction ! Flux pairs: SX(417), CO2XX(52); O*(11), CHOX2(64); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(417)=CO2XX(52)+CHOX2(64) 5.296934e+21 -0.037 14.364
1320. CO*(14) + SX(413) ⇔ CO2XX(52) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -134.83
S298 (cal/mol*K) = -17.70
G298 (kcal/mol) = -129.56
! Template reaction: Surface_Abstraction ! Flux pairs: SX(413), CO2XX(52); CO*(14), CHOX2(64); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO*(14)+SX(413)=CO2XX(52)+CHOX2(64) 2.780000e+21 0.101 4.541
1321. O*(11) + SX(442) ⇔ CO2XX(52) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -96.34
S298 (cal/mol*K) = -19.03
G298 (kcal/mol) = -90.67
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(442)=CO2XX(52)+CHOX2(64) 1.405000e+24 -0.101 22.156
1322. CO3X3(331) + CHX(33) ⇔ CO2XX(52) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*#CH] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -121.86
S298 (cal/mol*K) = -20.10
G298 (kcal/mol) = -115.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*#CH] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO3X3(331)+CHX(33)=CO2XX(52)+CHOX2(64) 2.810000e+24 -0.101 22.156
1323. COXX(63) + SX(282) ⇔ CO2XX(52) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -49.37
S298 (cal/mol*K) = -15.61
G298 (kcal/mol) = -44.72
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW COXX(63)+SX(282)=CO2XX(52)+CHOX2(64) 1.405000e+24 -0.101 22.156
1324. O*(11) + SX(443) ⇔ CO2XX(52) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -156.01
S298 (cal/mol*K) = -20.83
G298 (kcal/mol) = -149.80
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(443)=CO2XX(52)+CHOX2(64) 8.140000e+24 -0.274 52.199
1325. CO3X3(333) + CHX(33) ⇔ CO2XX(52) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#CH] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -171.75
S298 (cal/mol*K) = -23.79
G298 (kcal/mol) = -164.66
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#CH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO3X3(333)+CHX(33)=CO2XX(52)+CHOX2(64) 4.070000e+24 -0.274 52.199
1326. COXX(63) + HOCOX(283) ⇔ CO2XX(52) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.63
S298 (cal/mol*K) = -15.87
G298 (kcal/mol) = -40.90
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW COXX(63)+HOCOX(283)=CO2XX(52)+CHOX2(64) 4.070000e+24 -0.274 52.199
1327. CO*(14) + SX(444) ⇔ CO2XX(52) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -153.64
S298 (cal/mol*K) = -17.24
G298 (kcal/mol) = -148.50
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(444)=CO2XX(52)+CHOX2(64) 4.070000e+24 -0.274 52.199
1328. X(1) + SX(445) ⇔ CO2XX(52) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -133.74
S298 (cal/mol*K) = -17.68
G298 (kcal/mol) = -128.47
! Template reaction: Surface_Dissociation ! Flux pairs: SX(445), CO2XX(52); SX(445), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(445)=CO2XX(52)+CHOX2(64) 7.359755e+22 -0.106 6.489
1329. X(1) + SX(446) ⇔ CO2XX(52) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -149.65
S298 (cal/mol*K) = -18.73
G298 (kcal/mol) = -144.07
! Template reaction: Surface_Dissociation ! Flux pairs: SX(446), CO2XX(52); SX(446), CHOX2(64); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(446)=CO2XX(52)+CHOX2(64) 1.460000e+24 -0.213 12.978
1330. CO2XX(52) + CHOX2(64) ⇔ X(1) + SX(447) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -137.8-60.2-34.3-21.3
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(1486.51,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 355.28
S298 (cal/mol*K) = 19.58
G298 (kcal/mol) = 349.45
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(64), SX(447); CO2XX(52), SX(447); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta CO2XX(52)+CHOX2(64)=X(1)+SX(447) 3.048000e+21 0.000 355.285
1331. X(1) + SX(448) ⇔ CO2XX(52) + CHOX2(64) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -165.80
S298 (cal/mol*K) = -19.29
G298 (kcal/mol) = -160.05
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(448), CHOX2(64); SX(448), CO2XX(52); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(448)=CO2XX(52)+CHOX2(64) 5.996619e+21 0.000 18.140
1332. X(1) + SX(449) ⇔ CO2XX(52) + CHOX2(64) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -136.49
S298 (cal/mol*K) = -22.33
G298 (kcal/mol) = -129.83
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(449), CHOX2(64); SX(449), CO2XX(52); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(449)=CO2XX(52)+CHOX2(64) 5.996619e+21 0.000 18.140
1333. COX2(403) + SX(282) ⇔ CO2XX(52) + CHOX2(64) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -115.71
S298 (cal/mol*K) = -21.67
G298 (kcal/mol) = -109.26
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW COX2(403)+SX(282)=CO2XX(52)+CHOX2(64) 1.000000e+17 0.000 0.000
1334. COX2(403) + HOCOX(283) ⇔ CO2XX(52) + CHOX2(64) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -111.96
S298 (cal/mol*K) = -21.93
G298 (kcal/mol) = -105.43
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW COX2(403)+HOCOX(283)=CO2XX(52)+CHOX2(64) 1.000000e+17 0.000 0.000
1335. H*(10) + SX(412) ⇔ H2X(51) + CHOX2(64) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -94.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -44.92
S298 (cal/mol*K) = 11.56
G298 (kcal/mol) = -48.37
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -94.0 to 0.0 kJ/mol. H*(10)+SX(412)=H2X(51)+CHOX2(64) 1.000000e+17 0.000 0.000
1337. O*(11) + SX(450) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -248.66
S298 (cal/mol*K) = -20.95
G298 (kcal/mol) = -242.42
! Template reaction: Surface_Abstraction ! Flux pairs: SX(450), CHOX2(64); O*(11), COXX(63); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(450)=COXX(63)+CHOX2(64) 5.296934e+21 -0.037 14.364
1338. CO2X3(264) + CHX(33) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -193.14
S298 (cal/mol*K) = -9.40
G298 (kcal/mol) = -190.34
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X3(264), CHOX2(64); CHX(33), COXX(63); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO2X3(264)+CHX(33)=COXX(63)+CHOX2(64) 8.800000e+22 0.101 10.134
1339. O*(11) + SX(451) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -257.96
S298 (cal/mol*K) = -25.87
G298 (kcal/mol) = -250.25
! Template reaction: Surface_Abstraction ! Flux pairs: SX(451), COXX(63); O*(11), CHOX2(64); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(451)=COXX(63)+CHOX2(64) 5.296934e+21 -0.037 14.364
1340. CX(32) + SX(413) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -147.31
S298 (cal/mol*K) = -13.96
G298 (kcal/mol) = -143.15
! Template reaction: Surface_Abstraction ! Flux pairs: SX(413), COXX(63); CX(32), CHOX2(64); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(32)+SX(413)=COXX(63)+CHOX2(64) 4.860000e+21 -0.312 28.418
1341. O*(11) + SX(452) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -219.26
S298 (cal/mol*K) = 44.78
G298 (kcal/mol) = -232.61
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(452)=COXX(63)+CHOX2(64) 4.070000e+24 -0.274 52.199 DUPLICATE
1342. CO2X3(378) + CHX(33) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#CH] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -127.03
S298 (cal/mol*K) = -3.39
G298 (kcal/mol) = -126.02
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#CH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO2X3(378)+CHX(33)=COXX(63)+CHOX2(64) 4.070000e+24 -0.274 52.199
1343. COXX(63) + CHOX2(347) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -50.76
S298 (cal/mol*K) = -4.83
G298 (kcal/mol) = -49.32
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW COXX(63)+CHOX2(347)=COXX(63)+CHOX2(64) 4.070000e+24 -0.274 52.199
1344. O*(11) + SX(452) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 34 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -219.26
S298 (cal/mol*K) = 44.78
G298 (kcal/mol) = -232.61
! Template reaction: Surface_Abstraction_vdW ! From training reaction 34 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(452)=COXX(63)+CHOX2(64) 4.070000e+24 -0.274 52.199 DUPLICATE
1345. CX(32) + SX(444) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -166.12
S298 (cal/mol*K) = -13.50
G298 (kcal/mol) = -162.09
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(32)+SX(444)=COXX(63)+CHOX2(64) 4.070000e+24 -0.274 52.199
1346. COX2(403) + CHOX2(64) ⇔ COXX(63) + CHOX2(64) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -66.34
S298 (cal/mol*K) = -6.06
G298 (kcal/mol) = -64.53
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW COX2(403)+CHOX2(64)=COXX(63)+CHOX2(64) 1.845000e+20 0.000 0.000
1347. SX(453) ⇔ COXX(63) + CHOX2(64) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -225.91
S298 (cal/mol*K) = -28.39
G298 (kcal/mol) = -217.45
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(453), CHOX2(64); SX(453), COXX(63); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(453)=COXX(63)+CHOX2(64) 8.960000e+10 0.422 0.000
1348. X(1) + SX(454) ⇔ COXX(63) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -251.10
S298 (cal/mol*K) = -15.59
G298 (kcal/mol) = -246.45
! Template reaction: Surface_Dissociation ! Flux pairs: SX(454), CHOX2(64); SX(454), COXX(63); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(454)=COXX(63)+CHOX2(64) 1.460000e+24 -0.213 12.978
1349. X(1) + SX(455) ⇔ COXX(63) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -140.24
S298 (cal/mol*K) = -10.51
G298 (kcal/mol) = -137.11
! Template reaction: Surface_Dissociation ! Flux pairs: SX(455), COXX(63); SX(455), CHOX2(64); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(455)=COXX(63)+CHOX2(64) 1.460000e+24 -0.213 12.978
1350. X(1) + SX(456) ⇔ COXX(63) + CHOX2(64) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -173.79
S298 (cal/mol*K) = -31.12
G298 (kcal/mol) = -164.52
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(456), CHOX2(64); SX(456), COXX(63); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(456)=COXX(63)+CHOX2(64) 5.996619e+21 0.000 18.140
1351. COX2(403) + CHOX2(347) ⇔ COXX(63) + CHOX2(64) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -117.10
S298 (cal/mol*K) = -10.89
G298 (kcal/mol) = -113.86
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW COX2(403)+CHOX2(347)=COXX(63)+CHOX2(64) 1.000000e+17 0.000 0.000
1352. CHOX2(64) + CH3OX(47) ⇔ CH2X(54) + SX(55) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -8.49
S298 (cal/mol*K) = -5.85
G298 (kcal/mol) = -6.74
! Template reaction: Surface_Abstraction ! Flux pairs: CH3OX(47), SX(55); CHOX2(64), CH2X(54); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CHOX2(64)+CH3OX(47)=CH2X(54)+SX(55) 1.390000e+21 0.101 4.541
1353. CH2OX(56) + CH2OX2(53) ⇔ CHOX2(64) + CH3OX(47) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -23.91
S298 (cal/mol*K) = -2.09
G298 (kcal/mol) = -23.29
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX2(53), CH3OX(47); CH2OX(56), CHOX2(64); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2OX(56)+CH2OX2(53)=CHOX2(64)+CH3OX(47) 2.780000e+21 0.101 4.541
1354. O*(11) + SX(457) ⇔ CHOX2(64) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -30.32
S298 (cal/mol*K) = -5.37
G298 (kcal/mol) = -28.72
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(457)=CHOX2(64)+CH3OX(47) 1.405000e+24 -0.101 22.156
1355. CHX(33) + SX(399) ⇔ CHOX2(64) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*#CH] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -33.71
S298 (cal/mol*K) = -8.76
G298 (kcal/mol) = -31.10
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*#CH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHX(33)+SX(399)=CHOX2(64)+CH3OX(47) 1.405000e+24 -0.101 22.156
1356. CH2X(54) + SX(415) ⇔ CHOX2(64) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -125.87
S298 (cal/mol*K) = -1.26
G298 (kcal/mol) = -125.49
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CH2X(54)+SX(415)=CHOX2(64)+CH3OX(47) 4.070000e+24 -0.274 52.199
1357. CH2OX(56) + SX(412) ⇔ CHOX2(64) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -75.68
S298 (cal/mol*K) = -8.47
G298 (kcal/mol) = -73.16
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CH2OX(56)+SX(412)=CHOX2(64)+CH3OX(47) 4.070000e+24 -0.274 52.199
1359. X(1) + SX(438) ⇔ CHOX2(64) + CH3OX(47) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -20.65
S298 (cal/mol*K) = -3.05
G298 (kcal/mol) = -19.74
! Template reaction: Surface_Dissociation ! Flux pairs: SX(438), CH3OX(47); SX(438), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(438)=CHOX2(64)+CH3OX(47) 7.359755e+22 -0.106 6.489
1360. X(1) + SX(439) ⇔ CHOX2(64) + CH3OX(47) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -71.32
S298 (cal/mol*K) = -8.14
G298 (kcal/mol) = -68.89
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(439), CHOX2(64); SX(439), CH3OX(47); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(439)=CHOX2(64)+CH3OX(47) 5.996619e+21 0.000 18.140
1361. CH2O*(20) + SX(412) ⇔ CHOX2(64) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -63.56
S298 (cal/mol*K) = -27.13
G298 (kcal/mol) = -55.48
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(412)=CHOX2(64)+CH3OX(47) 1.000000e+17 0.000 0.000
1362. COX2(403) + CH3OH*(23) ⇔ CHOX2(64) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -62.91
S298 (cal/mol*K) = -11.42
G298 (kcal/mol) = -59.51
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW COX2(403)+CH3OH*(23)=CHOX2(64)+CH3OX(47) 3.000000e+17 0.000 0.000
1363. O*(11) + SX(458) ⇔ CHOX2(64) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -169.00
S298 (cal/mol*K) = -17.10
G298 (kcal/mol) = -163.90
! Template reaction: Surface_Abstraction ! Flux pairs: SX(458), CHOX2(64); O*(11), CHOX2(64); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(458)=CHOX2(64)+CHOX2(64) 5.296934e+21 -0.037 14.364
1364. CHX(33) + SX(413) ⇔ CHOX2(64) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -115.70
S298 (cal/mol*K) = -8.24
G298 (kcal/mol) = -113.24
! Template reaction: Surface_Abstraction ! Flux pairs: SX(413), CHOX2(64); CHX(33), CHOX2(64); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHX(33)+SX(413)=CHOX2(64)+CHOX2(64) 8.800000e+22 0.101 10.134
1366. O*(11) + SX(459) ⇔ CHOX2(64) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -179.60
S298 (cal/mol*K) = -12.79
G298 (kcal/mol) = -175.79
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(459)=CHOX2(64)+CHOX2(64) 8.140000e+24 -0.274 52.199
1367. CHX(33) + SX(444) ⇔ CHOX2(64) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#CH] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -134.51
S298 (cal/mol*K) = -7.79
G298 (kcal/mol) = -132.19
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#CH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHX(33)+SX(444)=CHOX2(64)+CHOX2(64) 4.070000e+24 -0.274 52.199
1368. COXX(63) + SX(412) ⇔ CHOX2(64) + CHOX2(64) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.23
S298 (cal/mol*K) = -4.30
G298 (kcal/mol) = -43.95
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW COXX(63)+SX(412)=CHOX2(64)+CHOX2(64) 4.070000e+24 -0.274 52.199
1369. COX2(403) + CH2OX2(53) ⇔ CHOX2(64) + CHOX2(64) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.6+16.6+16.6+16.6
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -59.80
S298 (cal/mol*K) = -3.98
G298 (kcal/mol) = -58.62
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW COX2(403)+CH2OX2(53)=CHOX2(64)+CHOX2(64) 3.690000e+20 0.000 0.000
1370. SX(460) ⇔ CHOX2(64) + CHOX2(64) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -146.25
S298 (cal/mol*K) = -23.17
G298 (kcal/mol) = -139.34
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(460), CHOX2(64); SX(460), CHOX2(64); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(460)=CHOX2(64)+CHOX2(64) 8.960000e+10 0.422 0.000
1371. X(1) + SX(461) ⇔ CHOX2(64) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -173.66
S298 (cal/mol*K) = -14.44
G298 (kcal/mol) = -169.36
! Template reaction: Surface_Dissociation ! Flux pairs: SX(461), CHOX2(64); SX(461), CHOX2(64); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(461)=CHOX2(64)+CHOX2(64) 1.460000e+24 -0.213 12.978
1372. X(1) + SX(462) ⇔ CHOX2(64) + CHOX2(64) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+12.3+13.7+14.3
SurfaceArrhenius(A=(9.28e+19,'m^2/(mol*s)'), n=-1, Ea=(89.3,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -9.67
S298 (cal/mol*K) = -20.90
G298 (kcal/mol) = -3.44
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: SX(462), CHOX2(64); SX(462), CHOX2(64); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW X(1)+SX(462)=CHOX2(64)+CHOX2(64) 9.280000e+23 -1.000 21.343
1373. X(1) + SX(463) ⇔ CHOX2(64) + CHOX2(64) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -208.93
S298 (cal/mol*K) = -14.88
G298 (kcal/mol) = -204.49
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(463), CHOX2(64); SX(463), CHOX2(64); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(463)=CHOX2(64)+CHOX2(64) 5.996619e+21 0.000 18.140
1374. COX2(403) + SX(412) ⇔ CHOX2(64) + CHOX2(64) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -111.57
S298 (cal/mol*K) = -10.36
G298 (kcal/mol) = -108.48
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW COX2(403)+SX(412)=CHOX2(64)+CHOX2(64) 1.000000e+17 0.000 0.000
1375. CH2OX2(53) ⇔ O*(11) + CH2X(54) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+9.0+10.2+10.8
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(61.0071,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 61.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.72
S298 (cal/mol*K) = -4.12
G298 (kcal/mol) = 15.95
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: CH2OX2(53), O*(11); CH2OX2(53), CH2X(54); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 61.0 kJ/mol to match endothermicity of reaction. CH2OX2(53)=O*(11)+CH2X(54) 8.960000e+10 0.422 14.581
1376. CH2OX2(53) ⇔ SX(464) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.1-2.4+2.5+5.0
SurfaceArrhenius(A=(2.22578e+12,'s^-1'), n=0, Ea=(282.29,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Migration""")
H298 (kcal/mol) = 67.47
S298 (cal/mol*K) = 13.40
G298 (kcal/mol) = 63.48
! Template reaction: Surface_Migration ! Flux pairs: CH2OX2(53), SX(464); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Migration CH2OX2(53)=SX(464) 2.225779e+12 0.000 67.469
1377. H*(10) + HCOX(280) ⇔ X(1) + CH2OX2(53) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;H*] for rate rule [O=C;H*] Euclidian distance = 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -12.84
S298 (cal/mol*K) = -4.16
G298 (kcal/mol) = -11.60
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOX(280), CH2OX2(53); H*(10), CH2OX2(53); ! Estimated using template [AdsorbateVdW;H*] for rate rule [O=C;H*] ! Euclidian distance = 2.0 ! family: Surface_Addition_Single_vdW H*(10)+HCOX(280)=X(1)+CH2OX2(53) 3.125000e+24 -0.475 28.011
1378. X(1) + CH2OX2(53) ⇔ O*(11) + CH2X2(465) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2+2.4+7.3+9.7
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(278.175,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation""")
H298 (kcal/mol) = 66.49
S298 (cal/mol*K) = 5.05
G298 (kcal/mol) = 64.98
! Template reaction: Surface_Dissociation ! Flux pairs: CH2OX2(53), O*(11); CH2OX2(53), CH2X2(465); ! Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation X(1)+CH2OX2(53)=O*(11)+CH2X2(465) 2.250000e+20 0.188 66.485
1379. X(1) + CH2OX2(53) ⇔ OX2(263) + CH2X(54) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.3+3.6+8.9+11.5
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(305.465,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 73.01
S298 (cal/mol*K) = -2.85
G298 (kcal/mol) = 73.86
! Template reaction: Surface_Dissociation ! Flux pairs: CH2OX2(53), CH2X(54); CH2OX2(53), OX2(263); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CH2OX2(53)=OX2(263)+CH2X(54) 1.460000e+24 -0.213 73.008
1380. CO2(4) + CH2OX2(53) ⇔ SX(268) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(304.506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 72.78
S298 (cal/mol*K) = -25.88
G298 (kcal/mol) = 80.49
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(268); CH2OX2(53), SX(268); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH2OX2(53)=SX(268) 1.000e-01 0.000 72.779 STICK
1381. CO2(4) + CH2OX2(53) ⇔ SX(270) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(231.744,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 231.6 to 231.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 55.35
S298 (cal/mol*K) = -29.19
G298 (kcal/mol) = 64.05
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(270); CH2OX2(53), SX(270); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 231.6 to 231.7 kJ/mol to match endothermicity of reaction. CO2(4)+CH2OX2(53)=SX(270) 1.000e-01 0.000 55.388 STICK
1382. CO2(4) + CH2OX2(53) ⇔ SX(269) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(268.073,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 266.4 to 268.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.67
S298 (cal/mol*K) = -22.03
G298 (kcal/mol) = 70.23
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(269); CH2OX2(53), SX(269); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 266.4 to 268.1 kJ/mol to match endothermicity of reaction. CO2(4)+CH2OX2(53)=SX(269) 1.000e-01 0.000 64.071 STICK
1383. CO2(4) + CH2OX2(53) ⇔ SX(271) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(475.254,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 474.6 to 475.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 113.43
S298 (cal/mol*K) = -22.34
G298 (kcal/mol) = 120.09
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(271); CH2OX2(53), SX(271); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 474.6 to 475.3 kJ/mol to match endothermicity of reaction. CO2(4)+CH2OX2(53)=SX(271) 1.000e-01 0.000 113.589 STICK
1384. CH2O(6) + CH2OX2(53) ⇔ SX(466) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(176.684,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 42.23
S298 (cal/mol*K) = -26.69
G298 (kcal/mol) = 50.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(466); CH2OX2(53), SX(466); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH2OX2(53)=SX(466) 5.000e-02 0.000 42.228 STICK
1385. CH2O(6) + CH2OX2(53) ⇔ SX(467) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(135.236,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 134.2 to 135.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.07
S298 (cal/mol*K) = -32.09
G298 (kcal/mol) = 41.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(467); CH2OX2(53), SX(467); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 134.2 to 135.2 kJ/mol to match endothermicity of reaction. CH2O(6)+CH2OX2(53)=SX(467) 5.000e-02 0.000 32.322 STICK DUPLICATE
1386. CH2O(6) + CH2OX2(53) ⇔ SX(467) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(135.236,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 134.2 to 135.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.07
S298 (cal/mol*K) = -32.09
G298 (kcal/mol) = 41.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(467); CH2OX2(53), SX(467); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 134.2 to 135.2 kJ/mol to match endothermicity of reaction. CH2O(6)+CH2OX2(53)=SX(467) 5.000e-02 0.000 32.322 STICK DUPLICATE
1387. CH2O(6) + CH2OX2(53) ⇔ SX(468) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(441.717,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 440.4 to 441.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 105.27
S298 (cal/mol*K) = -26.56
G298 (kcal/mol) = 113.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(468); CH2OX2(53), SX(468); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 440.4 to 441.7 kJ/mol to match endothermicity of reaction. CH2O(6)+CH2OX2(53)=SX(468) 5.000e-02 0.000 105.573 STICK
1388. CH2OX2(53) + HCOOH(7) ⇔ SX(469) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(247.243,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 59.09
S298 (cal/mol*K) = -22.36
G298 (kcal/mol) = 65.76
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(469); CH2OX2(53), SX(469); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOH(7)=SX(469) 5.000e-02 0.000 59.093 STICK
1389. CH2OX2(53) + HCOOH(7) ⇔ SX(470) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(216.058,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 51.64
S298 (cal/mol*K) = -24.42
G298 (kcal/mol) = 58.92
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(470); CH2OX2(53), SX(470); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOH(7)=SX(470) 5.000e-02 0.000 51.639 STICK
1390. CH2OX2(53) + HCOOH(7) ⇔ SX(471) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(227.763,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 54.44
S298 (cal/mol*K) = -22.98
G298 (kcal/mol) = 61.28
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(471); CH2OX2(53), SX(471); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOH(7)=SX(471) 5.000e-02 0.000 54.437 STICK
1391. CH2OX2(53) + HCOOH(7) ⇔ SX(472) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(506.946,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 121.16
S298 (cal/mol*K) = -22.16
G298 (kcal/mol) = 127.77
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(472); CH2OX2(53), SX(472); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOH(7)=SX(472) 5.000e-02 0.000 121.163 STICK
1392. CH2OX2(53) + HCOOCH3(9) ⇔ SX(473) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(250.634,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 59.90
S298 (cal/mol*K) = -24.35
G298 (kcal/mol) = 67.16
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(473); CH2OX2(53), SX(473); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOCH3(9)=SX(473) 5.000e-02 0.000 59.903 STICK
1393. CH2OX2(53) + HCOOCH3(9) ⇔ SX(474) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(219.449,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 52.45
S298 (cal/mol*K) = -26.40
G298 (kcal/mol) = 60.32
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(474); CH2OX2(53), SX(474); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOCH3(9)=SX(474) 5.000e-02 0.000 52.449 STICK
1394. CH2OX2(53) + HCOOCH3(9) ⇔ SX(475) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(231.153,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 55.25
S298 (cal/mol*K) = -24.97
G298 (kcal/mol) = 62.69
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(475); CH2OX2(53), SX(475); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOCH3(9)=SX(475) 5.000e-02 0.000 55.247 STICK
1395. CH2OX2(53) + HCOOCH3(9) ⇔ SX(476) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(510.336,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 121.97
S298 (cal/mol*K) = -24.15
G298 (kcal/mol) = 129.17
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(476); CH2OX2(53), SX(476); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(53)+HCOOCH3(9)=SX(476) 5.000e-02 0.000 121.973 STICK
1396. O*(11) + CH3X(477) ⇔ H*(10) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+12.2+14.8+16.2
SurfaceArrhenius(A=(7.17392e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.30
S298 (cal/mol*K) = -3.86
G298 (kcal/mol) = 2.45
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW O*(11)+CH3X(477)=H*(10)+CH2OX2(53) 7.173922e+24 -0.188 37.177
1397. HOX2(281) + CH2X(54) ⇔ H*(10) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -29.39
S298 (cal/mol*K) = -1.59
G298 (kcal/mol) = -28.92
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW HOX2(281)+CH2X(54)=H*(10)+CH2OX2(53) 2.391307e+24 -0.188 37.177
1398. X(1) + CH3OX(478) ⇔ H*(10) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.0+14.0+15.3+16.0
SurfaceArrhenius(A=(8.99493e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -15.74
S298 (cal/mol*K) = -0.64
G298 (kcal/mol) = -15.55
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CH3OX(478), CH2OX2(53); CH3OX(478), H*(10); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dissociation_vdW X(1)+CH3OX(478)=H*(10)+CH2OX2(53) 8.994928e+21 0.000 18.140 DUPLICATE
1399. X(1) + SX(479) ⇔ H*(10) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.5+13.5+14.8+15.5
SurfaceArrhenius(A=(2.99831e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 0.55
S298 (cal/mol*K) = -3.86
G298 (kcal/mol) = 1.70
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(479), CH2OX2(53); SX(479), H*(10); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+SX(479)=H*(10)+CH2OX2(53) 2.998309e+21 0.000 18.140 DUPLICATE
1400. X(1) + SX(479) ⇔ H*(10) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+12.5+14.1+14.9
SurfaceArrhenius(A=(3.67e+17,'m^2/(mol*s)'), n=-0.086, Ea=(92.9,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 29 used for O-H;VacantSite Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 0.55
S298 (cal/mol*K) = -3.86
G298 (kcal/mol) = 1.70
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(479), H*(10); SX(479), CH2OX2(53); ! From training reaction 29 used for O-H;VacantSite ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+SX(479)=H*(10)+CH2OX2(53) 3.670000e+21 -0.086 22.204 DUPLICATE
1401. X(1) + CH3OX(478) ⇔ H*(10) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+14.4+15.4+15.9
SurfaceArrhenius(A=(1.155e+17,'m^2/(mol*s)'), n=0.087, Ea=(55.8,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 12 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -15.74
S298 (cal/mol*K) = -0.64
G298 (kcal/mol) = -15.55
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CH3OX(478), H*(10); CH3OX(478), CH2OX2(53); ! From training reaction 12 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dissociation_vdW X(1)+CH3OX(478)=H*(10)+CH2OX2(53) 1.155000e+21 0.087 13.337 DUPLICATE
1402. H2X(51) + HCOX(280) ⇔ H*(10) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;H-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -16.49
S298 (cal/mol*K) = -25.49
G298 (kcal/mol) = -8.89
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;H-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2X(51)+HCOX(280)=H*(10)+CH2OX2(53) 2.000000e+17 0.000 0.000
1403. O2X2(185) + CH2X(54) ⇔ O*(11) + CH2OX2(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -63.91
S298 (cal/mol*K) = 2.18
G298 (kcal/mol) = -64.56
! Template reaction: Surface_Abstraction ! Flux pairs: O2X2(185), CH2OX2(53); CH2X(54), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(185)+CH2X(54)=O*(11)+CH2OX2(53) 2.780000e+21 0.101 4.541
1404. OH*(12) + HCOX(280) ⇔ O*(11) + CH2OX2(53) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.0+15.6+15.8+16.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(11.949,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -16.26
S298 (cal/mol*K) = -8.57
G298 (kcal/mol) = -13.71
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW OH*(12)+HCOX(280)=O*(11)+CH2OX2(53) 1.845000e+20 0.000 2.856
1405. X(1) + SX(315) ⇔ O*(11) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.1+15.7+16.2+16.5
SurfaceArrhenius(A=(4.5e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -47.87
S298 (cal/mol*K) = -14.30
G298 (kcal/mol) = -43.61
! Template reaction: Surface_Dissociation ! Flux pairs: SX(315), CH2OX2(53); SX(315), O*(11); ! Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(315)=O*(11)+CH2OX2(53) 4.500000e+20 0.188 7.075
1406. X(1) + SX(317) ⇔ O*(11) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -94.09
S298 (cal/mol*K) = -14.23
G298 (kcal/mol) = -89.85
! Template reaction: Surface_Dissociation ! Flux pairs: SX(317), CH2OX2(53); SX(317), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(317)=O*(11)+CH2OX2(53) 2.250000e+20 0.188 7.075
1407. O*(11) + SX(479) ⇔ OH*(12) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.97
S298 (cal/mol*K) = 0.56
G298 (kcal/mol) = 3.81
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(479)=OH*(12)+CH2OX2(53) 4.070000e+24 -0.274 52.199 DUPLICATE
1408. HO2X(286) + CH2X(54) ⇔ OH*(12) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -103.16
S298 (cal/mol*K) = -2.10
G298 (kcal/mol) = -102.54
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW HO2X(286)+CH2X(54)=OH*(12)+CH2OX2(53) 4.070000e+24 -0.274 52.199
1409. O*(11) + CH3OX(478) ⇔ OH*(12) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 21 used for C-R;*=O Exact match found for rate rule [C-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -12.32
S298 (cal/mol*K) = 3.78
G298 (kcal/mol) = -13.44
! Template reaction: Surface_Abstraction_vdW ! From training reaction 21 used for C-R;*=O ! Exact match found for rate rule [C-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW O*(11)+CH3OX(478)=OH*(12)+CH2OX2(53) 4.215000e+24 -0.101 22.156
1410. O*(11) + SX(479) ⇔ OH*(12) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 34 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.97
S298 (cal/mol*K) = 0.56
G298 (kcal/mol) = 3.81
! Template reaction: Surface_Abstraction_vdW ! From training reaction 34 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(479)=OH*(12)+CH2OX2(53) 4.070000e+24 -0.274 52.199 DUPLICATE
1411. X(1) + SX(399) ⇔ OH*(12) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 4.69
S298 (cal/mol*K) = -9.61
G298 (kcal/mol) = 7.56
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(399), CH2OX2(53); SX(399), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(399)=OH*(12)+CH2OX2(53) 5.996619e+21 0.000 18.140
1412. X(1) + SX(480) ⇔ OH*(12) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -61.67
S298 (cal/mol*K) = -8.57
G298 (kcal/mol) = -59.12
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(480), CH2OX2(53); SX(480), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(480)=OH*(12)+CH2OX2(53) 5.996619e+21 0.000 18.140
1413. H2O*(13) + HCOX(280) ⇔ OH*(12) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+11.8+12.3+12.5
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(28.8541,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 28.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.79
S298 (cal/mol*K) = -16.96
G298 (kcal/mol) = 10.84
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 28.9 kJ/mol to match endothermicity of reaction. H2O*(13)+HCOX(280)=OH*(12)+CH2OX2(53) 2.000000e+17 0.000 6.896
1414. OH*(12) + CH3OX(478) ⇔ H2O*(13) + CH2OX2(53) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -71.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -34.36
S298 (cal/mol*K) = 12.17
G298 (kcal/mol) = -37.99
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -71.9 to 0.0 kJ/mol. OH*(12)+CH3OX(478)=H2O*(13)+CH2OX2(53) 3.000000e+17 0.000 0.000
1415. OH*(12) + SX(479) ⇔ H2O*(13) + CH2OX2(53) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -37.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -18.08
S298 (cal/mol*K) = 8.95
G298 (kcal/mol) = -20.74
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -37.8 to 0.0 kJ/mol. OH*(12)+SX(479)=H2O*(13)+CH2OX2(53) 1.000000e+17 0.000 0.000
1416. H*(10) + SX(399) ⇔ H2O*(13) + CH2OX2(53) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -29.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -13.93
S298 (cal/mol*K) = 3.19
G298 (kcal/mol) = -14.88
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -29.1 to 0.0 kJ/mol. H*(10)+SX(399)=H2O*(13)+CH2OX2(53) 1.000000e+17 0.000 0.000
1417. H*(10) + SX(480) ⇔ H2O*(13) + CH2OX2(53) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -168.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -80.30
S298 (cal/mol*K) = 4.24
G298 (kcal/mol) = -81.56
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -168.0 to 0.0 kJ/mol. H*(10)+SX(480)=H2O*(13)+CH2OX2(53) 1.000000e+17 0.000 0.000
1418. O*(11) + SX(481) ⇔ CO*(14) + CH2OX2(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -23.71
S298 (cal/mol*K) = 1.91
G298 (kcal/mol) = -24.28
! Template reaction: Surface_Abstraction ! Flux pairs: SX(481), CH2OX2(53); O*(11), CO*(14); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(481)=CO*(14)+CH2OX2(53) 5.296934e+21 -0.037 14.364
1419. CO*(14) + CH2OX2(53) ⇔ CO2XX(52) + CH2X(54) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -19.08
S298 (cal/mol*K) = -11.52
G298 (kcal/mol) = -15.65
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX2(53), CO2XX(52); CO*(14), CH2X(54); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CO*(14)+CH2OX2(53)=CO2XX(52)+CH2X(54) 1.390000e+21 0.101 4.541
1420. HCO*(16) + HCOX(280) ⇔ CO*(14) + CH2OX2(53) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.2+15.7+15.9+16.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(10.4743,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -17.10
S298 (cal/mol*K) = -10.71
G298 (kcal/mol) = -13.91
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Adsorption_Abstraction_vdW HCO*(16)+HCOX(280)=CO*(14)+CH2OX2(53) 1.845000e+20 0.000 2.503
1421. X(1) + SX(314) ⇔ CO*(14) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -63.17
S298 (cal/mol*K) = -12.19
G298 (kcal/mol) = -59.54
! Template reaction: Surface_Dissociation ! Flux pairs: SX(314), CH2OX2(53); SX(314), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(314)=CO*(14)+CH2OX2(53) 7.359755e+22 -0.106 6.489
1422. X(1) + SX(316) ⇔ CO*(14) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -67.30
S298 (cal/mol*K) = -7.84
G298 (kcal/mol) = -64.97
! Template reaction: Surface_Dissociation ! Flux pairs: SX(316), CH2OX2(53); SX(316), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(316)=CO*(14)+CH2OX2(53) 1.460000e+24 -0.213 12.978
1423. CO*(14) + CH2OX2(53) ⇔ X(1) + SX(340) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -50.9-16.7-5.3+0.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(654.652,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 156.47
S298 (cal/mol*K) = -30.24
G298 (kcal/mol) = 165.48
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(53), SX(340); CO*(14), SX(340); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+CH2OX2(53)=X(1)+SX(340) 3.048000e+21 0.000 156.466
1424. CO*(14) + CH2OX2(53) ⇔ X(1) + SX(341) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.5-8.5+0.2+4.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(497.721,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 118.96
S298 (cal/mol*K) = 19.40
G298 (kcal/mol) = 113.18
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(53), SX(341); CO*(14), SX(341); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+CH2OX2(53)=X(1)+SX(341) 3.048000e+21 0.000 118.958
1425. CO2*(15) + CH2OX2(53) ⇔ X(1) + SX(268) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.8+3.7+8.8+11.4
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(300.167,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 71.74
S298 (cal/mol*K) = -2.68
G298 (kcal/mol) = 72.54
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(268); CO2*(15), SX(268); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH2OX2(53)=X(1)+SX(268) 6.250000e+24 -0.475 71.742
1426. CO2*(15) + CH2OX2(53) ⇔ X(1) + SX(270) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+7.5+11.4+13.3
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(227.245,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 54.31
S298 (cal/mol*K) = -5.99
G298 (kcal/mol) = 56.10
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(270); CO2*(15), SX(270); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH2OX2(53)=X(1)+SX(270) 6.250000e+24 -0.475 54.313
1427. CO2*(15) + CH2OX2(53) ⇔ X(1) + SX(269) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+5.7+10.2+12.4
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(262.043,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 62.63
S298 (cal/mol*K) = 1.17
G298 (kcal/mol) = 62.28
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(269); CO2*(15), SX(269); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH2OX2(53)=X(1)+SX(269) 6.250000e+24 -0.475 62.630
1428. CO2*(15) + CH2OX2(53) ⇔ X(1) + SX(271) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.6-5.2+2.9+6.9
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(470.267,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 112.40
S298 (cal/mol*K) = 0.86
G298 (kcal/mol) = 112.14
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(271); CO2*(15), SX(271); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH2OX2(53)=X(1)+SX(271) 6.250000e+24 -0.475 112.396
1429. CO2*(15) + CH2OX2(53) ⇔ O*(11) + SX(482) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.5+5.5+9.2+11.0
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(211.31,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 50.50
S298 (cal/mol*K) = 3.32
G298 (kcal/mol) = 49.52
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2OX2(53)=O*(11)+SX(482) 3.690000e+20 0.000 50.504
1430. CO2*(15) + CH2OX2(53) ⇔ CO3X2(284) + CH2X(54) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.9-4.2+2.8+6.2
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(396.744,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 94.82
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = 96.22
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2OX2(53)=CO3X2(284)+CH2X(54) 3.690000e+20 0.000 94.824
1431. CO2*(15) + CH2OX2(53) ⇔ O*(11) + SX(316) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.8+0.4+5.8+8.5
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(309.689,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 74.02
S298 (cal/mol*K) = -7.48
G298 (kcal/mol) = 76.25
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2OX2(53)=O*(11)+SX(316) 3.690000e+20 0.000 74.018
1432. CO2*(15) + CH2OX2(53) ⇔ CO3X2(285) + CH2X(54) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -46.7-15.1-4.5+0.8
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(605.489,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 144.72
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = 145.01
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2OX2(53)=CO3X2(285)+CH2X(54) 3.690000e+20 0.000 144.715
1433. O*(11) + SX(483) ⇔ HCO*(16) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -7.17
S298 (cal/mol*K) = -3.46
G298 (kcal/mol) = -6.14
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(483)=HCO*(16)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1434. SX(282) + CH2X(54) ⇔ HCO*(16) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -29.37
S298 (cal/mol*K) = -3.01
G298 (kcal/mol) = -28.47
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW SX(282)+CH2X(54)=HCO*(16)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1435. CO*(14) + CH3OX(478) ⇔ HCO*(16) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C=R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -11.48
S298 (cal/mol*K) = 5.91
G298 (kcal/mol) = -13.24
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C=R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OX(478)=HCO*(16)+CH2OX2(53) 4.215000e+24 -0.101 22.156
1436. CO*(14) + SX(479) ⇔ HCO*(16) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.81
S298 (cal/mol*K) = 2.69
G298 (kcal/mol) = 4.01
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(479)=HCO*(16)+CH2OX2(53) 4.070000e+24 -0.274 52.199
1437. HCO*(16) + CH2OX2(53) ⇔ X(1) + SX(405) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.5-7.0+1.2+5.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(468.618,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 112.00
S298 (cal/mol*K) = 3.56
G298 (kcal/mol) = 110.94
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(53), SX(405); HCO*(16), SX(405); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+CH2OX2(53)=X(1)+SX(405) 3.048000e+21 0.000 112.002
1438. HCO*(16) + CH2OX2(53) ⇔ X(1) + SX(406) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -49.3-15.9-4.8+0.8
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(639.028,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 152.73
S298 (cal/mol*K) = 0.17
G298 (kcal/mol) = 152.68
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(53), SX(406); HCO*(16), SX(406); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+CH2OX2(53)=X(1)+SX(406) 3.048000e+21 0.000 152.731
1439. X(1) + SX(484) ⇔ HCO*(16) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -31.81
S298 (cal/mol*K) = -0.49
G298 (kcal/mol) = -31.67
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(484), CH2OX2(53); SX(484), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(484)=HCO*(16)+CH2OX2(53) 5.996619e+21 0.000 18.140
1440. X(1) + SX(485) ⇔ HCO*(16) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -5.23
S298 (cal/mol*K) = -0.03
G298 (kcal/mol) = -5.22
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(485), CH2OX2(53); SX(485), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(485)=HCO*(16)+CH2OX2(53) 5.996619e+21 0.000 18.140
1441. HCOX(280) + CH2O*(20) ⇔ HCO*(16) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -18.30
S298 (cal/mol*K) = -19.10
G298 (kcal/mol) = -12.61
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW HCOX(280)+CH2O*(20)=HCO*(16)+CH2OX2(53) 2.000000e+17 0.000 0.000
1442. O*(11) + SX(485) ⇔ HCOO*(17) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -14.85
S298 (cal/mol*K) = -5.81
G298 (kcal/mol) = -13.12
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(485)=HCOO*(17)+CH2OX2(53) 4.070000e+24 -0.274 52.199 DUPLICATE
1443. SX(300) + CH2X(54) ⇔ HCOO*(17) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -127.38
S298 (cal/mol*K) = -8.04
G298 (kcal/mol) = -124.98
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW SX(300)+CH2X(54)=HCOO*(17)+CH2OX2(53) 4.070000e+24 -0.274 52.199
1444. O*(11) + SX(484) ⇔ HCOO*(17) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -41.44
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -39.57
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(484)=HCOO*(17)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1445. O*(11) + SX(485) ⇔ HCOO*(17) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -14.85
S298 (cal/mol*K) = -5.81
G298 (kcal/mol) = -13.12
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(485)=HCOO*(17)+CH2OX2(53) 4.070000e+24 -0.274 52.199 DUPLICATE
1446. X(1) + SX(486) ⇔ HCOO*(17) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -11.55
S298 (cal/mol*K) = -14.56
G298 (kcal/mol) = -7.21
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(486), CH2OX2(53); SX(486), HCOO*(17); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(486)=HCOO*(17)+CH2OX2(53) 5.996619e+21 0.000 18.140
1447. X(1) + SX(487) ⇔ HCOO*(17) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -54.54
S298 (cal/mol*K) = -15.41
G298 (kcal/mol) = -49.94
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(487), CH2OX2(53); SX(487), HCOO*(17); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(487)=HCOO*(17)+CH2OX2(53) 5.996619e+21 0.000 18.140
1448. CO2*(15) + CH3OX(478) ⇔ HCOO*(17) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+13.8+13.8+13.8
SurfaceArrhenius(A=(6e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -14.39
S298 (cal/mol*K) = -15.19
G298 (kcal/mol) = -9.86
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OX(478)=HCOO*(17)+CH2OX2(53) 6.000000e+17 0.000 0.000
1449. CO2*(15) + SX(479) ⇔ HCOO*(17) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+12.7+12.9+13.0
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(12.4536,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 12.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.90
S298 (cal/mol*K) = -18.41
G298 (kcal/mol) = 7.38
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 12.5 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(479)=HCOO*(17)+CH2OX2(53) 2.000000e+17 0.000 2.976
1450. HCOX(280) + HCOOH*(19) ⇔ HCOO*(17) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -13.00
S298 (cal/mol*K) = -15.18
G298 (kcal/mol) = -8.47
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW HCOX(280)+HCOOH*(19)=HCOO*(17)+CH2OX2(53) 1.000000e+17 0.000 0.000
1451. O*(11) + SX(488) ⇔ COOH*(18) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.18
S298 (cal/mol*K) = -2.15
G298 (kcal/mol) = 4.82
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(488)=COOH*(18)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1452. SX(288) + CH2X(54) ⇔ COOH*(18) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.43
S298 (cal/mol*K) = 0.03
G298 (kcal/mol) = -20.44
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW SX(288)+CH2X(54)=COOH*(18)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1453. CO*(14) + SX(399) ⇔ COOH*(18) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -0.62
S298 (cal/mol*K) = -3.54
G298 (kcal/mol) = 0.43
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CO*(14)+SX(399)=COOH*(18)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1454. CO*(14) + SX(480) ⇔ COOH*(18) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -66.99
S298 (cal/mol*K) = -2.50
G298 (kcal/mol) = -66.24
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(480)=COOH*(18)+CH2OX2(53) 4.070000e+24 -0.274 52.199
1455. COOH*(18) + CH2OX2(53) ⇔ X(1) + SX(489) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.7-1.6+4.8+7.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(365.473,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 87.35
S298 (cal/mol*K) = -2.81
G298 (kcal/mol) = 88.19
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(53), SX(489); COOH*(18), SX(489); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COOH*(18)+CH2OX2(53)=X(1)+SX(489) 3.048000e+21 0.000 87.350
1456. COOH*(18) + CH2OX2(53) ⇔ X(1) + SX(490) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -49.9-16.2-5.0+0.6
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(644.656,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 154.08
S298 (cal/mol*K) = -1.99
G298 (kcal/mol) = 154.67
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(53), SX(490); COOH*(18), SX(490); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COOH*(18)+CH2OX2(53)=X(1)+SX(490) 3.048000e+21 0.000 154.076
1457. X(1) + SX(491) ⇔ COOH*(18) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -20.27
S298 (cal/mol*K) = -1.60
G298 (kcal/mol) = -19.79
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(491), CH2OX2(53); SX(491), COOH*(18); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(491)=COOH*(18)+CH2OX2(53) 5.996619e+21 0.000 18.140
1458. X(1) + SX(492) ⇔ COOH*(18) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 1.47
S298 (cal/mol*K) = 2.24
G298 (kcal/mol) = 0.80
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(492), CH2OX2(53); SX(492), COOH*(18); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(492)=COOH*(18)+CH2OX2(53) 5.996619e+21 0.000 18.140
1459. CO2*(15) + CH3OX(478) ⇔ COOH*(18) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+13.8+13.8+13.8
SurfaceArrhenius(A=(6e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -10.92
S298 (cal/mol*K) = -5.47
G298 (kcal/mol) = -9.29
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OX(478)=COOH*(18)+CH2OX2(53) 6.000000e+17 0.000 0.000
1460. CO2*(15) + SX(479) ⇔ COOH*(18) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.4+11.9+12.3+12.6
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(27.7463,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 27.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.37
S298 (cal/mol*K) = -8.69
G298 (kcal/mol) = 7.96
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 27.7 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(479)=COOH*(18)+CH2OX2(53) 2.000000e+17 0.000 6.632
1461. HCOX(280) + HCOOH*(19) ⇔ COOH*(18) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -9.53
S298 (cal/mol*K) = -5.46
G298 (kcal/mol) = -7.90
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW HCOX(280)+HCOOH*(19)=COOH*(18)+CH2OX2(53) 1.000000e+17 0.000 0.000
1462. OH*(12) + SX(484) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -93.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -44.70
S298 (cal/mol*K) = 0.34
G298 (kcal/mol) = -44.80
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -93.5 to 0.0 kJ/mol. OH*(12)+SX(484)=CH2OX2(53)+HCOOH*(19) 1.000000e+17 0.000 0.000
1463. OH*(12) + SX(485) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -37.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -18.12
S298 (cal/mol*K) = 0.80
G298 (kcal/mol) = -18.36
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -37.9 to 0.0 kJ/mol. OH*(12)+SX(485)=CH2OX2(53)+HCOOH*(19) 1.000000e+17 0.000 0.000
1464. HCOO*(17) + CH3OX(478) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -32.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -15.58
S298 (cal/mol*K) = 10.39
G298 (kcal/mol) = -18.68
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -32.6 to 0.0 kJ/mol. HCOO*(17)+CH3OX(478)=CH2OX2(53)+HCOOH*(19) 3.000000e+17 0.000 0.000
1465. HCOO*(17) + SX(479) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+12.7+12.8+12.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(5.21075,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from 1.5 to 5.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 0.71
S298 (cal/mol*K) = 7.17
G298 (kcal/mol) = -1.43
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 1.5 to 5.2 kJ/mol to match endothermicity of reaction. HCOO*(17)+SX(479)=CH2OX2(53)+HCOOH*(19) 1.000000e+17 0.000 1.245
1466. HCO*(16) + SX(399) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -17.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -8.20
S298 (cal/mol*K) = -8.79
G298 (kcal/mol) = -5.58
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -17.1 to 0.0 kJ/mol. HCO*(16)+SX(399)=CH2OX2(53)+HCOOH*(19) 1.000000e+17 0.000 0.000
1467. HCO*(16) + SX(480) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -156.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -74.56
S298 (cal/mol*K) = -7.74
G298 (kcal/mol) = -72.25
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -156.0 to 0.0 kJ/mol. HCO*(16)+SX(480)=CH2OX2(53)+HCOOH*(19) 1.000000e+17 0.000 0.000
1468. COOH*(18) + CH3OX(478) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -39.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -19.05
S298 (cal/mol*K) = 0.67
G298 (kcal/mol) = -19.25
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -39.9 to 0.0 kJ/mol. COOH*(18)+CH3OX(478)=CH2OX2(53)+HCOOH*(19) 3.000000e+17 0.000 0.000
1469. COOH*(18) + SX(479) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -5.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -2.76
S298 (cal/mol*K) = -2.55
G298 (kcal/mol) = -2.00
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -5.8 to 0.0 kJ/mol. COOH*(18)+SX(479)=CH2OX2(53)+HCOOH*(19) 1.000000e+17 0.000 0.000
1470. H*(10) + SX(491) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -49.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -23.58
S298 (cal/mol*K) = -0.29
G298 (kcal/mol) = -23.49
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -49.3 to 0.0 kJ/mol. H*(10)+SX(491)=CH2OX2(53)+HCOOH*(19) 1.000000e+17 0.000 0.000
1471. H*(10) + SX(492) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -3.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -1.85
S298 (cal/mol*K) = 3.55
G298 (kcal/mol) = -2.91
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -3.9 to 0.0 kJ/mol. H*(10)+SX(492)=CH2OX2(53)+HCOOH*(19) 1.000000e+17 0.000 0.000
1472. H*(10) + SX(486) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -23.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -11.40
S298 (cal/mol*K) = -3.54
G298 (kcal/mol) = -10.34
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -23.8 to 0.0 kJ/mol. H*(10)+SX(486)=CH2OX2(53)+HCOOH*(19) 1.000000e+17 0.000 0.000
1473. H*(10) + SX(487) ⇔ CH2OX2(53) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -113.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -54.38
S298 (cal/mol*K) = -4.39
G298 (kcal/mol) = -53.08
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -113.8 to 0.0 kJ/mol. H*(10)+SX(487)=CH2OX2(53)+HCOOH*(19) 1.000000e+17 0.000 0.000
1474. CH2OX2(53) + HCOOH*(19) ⇔ X(1) + SX(469) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2+4.8+9.5+11.8
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(272.264,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 65.07
S298 (cal/mol*K) = 10.78
G298 (kcal/mol) = 61.86
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(469); HCOOH*(19), SX(469); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2OX2(53)+HCOOH*(19)=X(1)+SX(469) 3.125000e+24 -0.475 65.073
1475. CH2OX2(53) + HCOOH*(19) ⇔ X(1) + SX(470) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.0+6.5+10.6+12.6
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(241.078,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 57.62
S298 (cal/mol*K) = 8.72
G298 (kcal/mol) = 55.02
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(470); HCOOH*(19), SX(470); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2OX2(53)+HCOOH*(19)=X(1)+SX(470) 3.125000e+24 -0.475 57.619
1476. CH2OX2(53) + HCOOH*(19) ⇔ X(1) + SX(471) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.2+5.9+10.2+12.3
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(252.783,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 60.42
S298 (cal/mol*K) = 10.16
G298 (kcal/mol) = 57.39
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(471); HCOOH*(19), SX(471); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH2OX2(53)+HCOOH*(19)=X(1)+SX(471) 3.125000e+24 -0.475 60.417
1477. CH2OX2(53) + HCOOH*(19) ⇔ X(1) + SX(472) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.4-8.7+0.5+5.0
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(531.966,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 127.14
S298 (cal/mol*K) = 10.98
G298 (kcal/mol) = 123.87
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(472); HCOOH*(19), SX(472); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH2OX2(53)+HCOOH*(19)=X(1)+SX(472) 3.125000e+24 -0.475 127.143
1478. CH2OX2(53) + HCOOH*(19) ⇔ O*(11) + SX(493) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.5+4.9+8.7+10.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(218.153,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 52.14
S298 (cal/mol*K) = 12.62
G298 (kcal/mol) = 48.38
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(53)+HCOOH*(19)=O*(11)+SX(493) 1.845000e+20 0.000 52.140
1479. CH2OX2(53) + HCOOH*(19) ⇔ CH2X(54) + SX(311) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.0-0.9+4.8+7.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(328.076,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 78.41
S298 (cal/mol*K) = 10.43
G298 (kcal/mol) = 75.30
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(53)+HCOOH*(19)=CH2X(54)+SX(311) 1.845000e+20 0.000 78.412
1480. CH2OX2(53) + HCOOH*(19) ⇔ O*(11) + SX(494) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.2+1.5+6.5+8.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(281.811,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 67.35
S298 (cal/mol*K) = 0.49
G298 (kcal/mol) = 67.21
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(53)+HCOOH*(19)=O*(11)+SX(494) 1.845000e+20 0.000 67.354
1481. CH2OX2(53) + HCOOH*(19) ⇔ CH2X(54) + SX(313) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -38.7-11.2-2.1+2.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(526.582,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 125.86
S298 (cal/mol*K) = 10.02
G298 (kcal/mol) = 122.87
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(53)+HCOOH*(19)=CH2X(54)+SX(313) 1.845000e+20 0.000 125.856
1482. CH2OX2(53) + HCOOH*(19) ⇔ CHOX2(64) + CH3O2X(50) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+11.0+12.9+13.8
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(106.23,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 25.39
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = 24.38
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(53)+HCOOH*(19)=CHOX2(64)+CH3O2X(50) 3.690000e+20 0.000 25.390
1483. HCO*(16) + CH3OX(478) ⇔ CH2O*(20) + CH2OX2(53) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -21.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -10.28
S298 (cal/mol*K) = 14.30
G298 (kcal/mol) = -14.54
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -21.5 to 0.0 kJ/mol. HCO*(16)+CH3OX(478)=CH2O*(20)+CH2OX2(53) 3.000000e+17 0.000 0.000
1484. CH2O*(20) + CH2OX2(53) ⇔ HCO*(16) + SX(479) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -12.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.01
S298 (cal/mol*K) = -11.08
G298 (kcal/mol) = -2.71
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -12.6 to 0.0 kJ/mol. CH2O*(20)+CH2OX2(53)=HCO*(16)+SX(479) 2.000000e+17 0.000 0.000
1485. H*(10) + SX(484) ⇔ CH2O*(20) + CH2OX2(53) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -55.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -26.36
S298 (cal/mol*K) = 14.45
G298 (kcal/mol) = -30.66
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -55.1 to 0.0 kJ/mol. H*(10)+SX(484)=CH2O*(20)+CH2OX2(53) 1.000000e+17 0.000 0.000
1486. H*(10) + SX(485) ⇔ CH2O*(20) + CH2OX2(53) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.6+12.8+12.9+12.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(4.03588,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from 0.5 to 4.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 0.23
S298 (cal/mol*K) = 14.91
G298 (kcal/mol) = -4.21
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 0.5 to 4.0 kJ/mol to match endothermicity of reaction. H*(10)+SX(485)=CH2O*(20)+CH2OX2(53) 1.000000e+17 0.000 0.965
1487. CH2O*(20) + CH2OX2(53) ⇔ X(1) + SX(466) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.7+7.1+11.0+12.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(228.936,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 54.72
S298 (cal/mol*K) = -7.23
G298 (kcal/mol) = 56.87
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(466); CH2O*(20), SX(466); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH2OX2(53)=X(1)+SX(466) 3.125000e+24 -0.475 54.717
1488. CH2O*(20) + CH2OX2(53) ⇔ X(1) + SX(467) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+9.3+12.5+14.1
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(186.432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 44.56
S298 (cal/mol*K) = -12.63
G298 (kcal/mol) = 48.32
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(467); CH2O*(20), SX(467); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH2OX2(53)=X(1)+SX(467) 3.125000e+24 -0.475 44.558 DUPLICATE
1489. CH2O*(20) + CH2OX2(53) ⇔ X(1) + SX(467) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+9.3+12.5+14.1
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(186.432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 44.56
S298 (cal/mol*K) = -12.63
G298 (kcal/mol) = 48.32
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(467); CH2O*(20), SX(467); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH2OX2(53)=X(1)+SX(467) 3.125000e+24 -0.475 44.558 DUPLICATE
1490. CH2O*(20) + CH2OX2(53) ⇔ X(1) + SX(468) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.3-6.7+1.8+6.1
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(492.697,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 117.76
S298 (cal/mol*K) = -7.09
G298 (kcal/mol) = 119.87
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(53), SX(468); CH2O*(20), SX(468); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH2OX2(53)=X(1)+SX(468) 3.125000e+24 -0.475 117.757
1491. CH2O*(20) + CH2OX2(53) ⇔ O*(11) + SX(495) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+6.8+10.0+11.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(180.932,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 43.24
S298 (cal/mol*K) = -4.41
G298 (kcal/mol) = 44.56
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH2OX2(53)=O*(11)+SX(495) 1.845000e+20 0.000 43.244
1492. CH2O*(20) + CH2OX2(53) ⇔ CH2X(54) + SX(315) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4+1.4+6.4+8.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(284.149,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 67.91
S298 (cal/mol*K) = -10.39
G298 (kcal/mol) = 71.01
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH2OX2(53)=CH2X(54)+SX(315) 1.845000e+20 0.000 67.913
1493. CH2O*(20) + CH2OX2(53) ⇔ O*(11) + SX(496) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.6+4.3+8.3+10.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(228.538,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 54.62
S298 (cal/mol*K) = -15.70
G298 (kcal/mol) = 59.30
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH2OX2(53)=O*(11)+SX(496) 1.845000e+20 0.000 54.622
1494. CH2O*(20) + CH2OX2(53) ⇔ CH2X(54) + SX(317) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.6-8.7-0.4+3.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(477.539,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 114.13
S298 (cal/mol*K) = -10.46
G298 (kcal/mol) = 117.25
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH2OX2(53)=CH2X(54)+SX(317) 1.845000e+20 0.000 114.135
1495. O*(11) + SX(497) ⇔ CH2OX2(53) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.45
S298 (cal/mol*K) = -1.14
G298 (kcal/mol) = -1.11
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(497)=CH2OX2(53)+CH3O*(21) 4.070000e+24 -0.274 52.199 DUPLICATE
1496. CH2X(54) + SX(319) ⇔ CH2OX2(53) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -104.45
S298 (cal/mol*K) = -4.47
G298 (kcal/mol) = -103.12
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CH2X(54)+SX(319)=CH2OX2(53)+CH3O*(21) 4.070000e+24 -0.274 52.199
1497. O*(11) + SX(498) ⇔ CH2OX2(53) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -5.21
S298 (cal/mol*K) = -1.15
G298 (kcal/mol) = -4.86
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(498)=CH2OX2(53)+CH3O*(21) 1.405000e+24 -0.101 22.156
1498. O*(11) + SX(497) ⇔ CH2OX2(53) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.45
S298 (cal/mol*K) = -1.14
G298 (kcal/mol) = -1.11
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(497)=CH2OX2(53)+CH3O*(21) 4.070000e+24 -0.274 52.199 DUPLICATE
1499. X(1) + SX(499) ⇔ CH2OX2(53) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -1.51
S298 (cal/mol*K) = -11.86
G298 (kcal/mol) = 2.02
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(499), CH2OX2(53); SX(499), CH3O*(21); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(499)=CH2OX2(53)+CH3O*(21) 5.996619e+21 0.000 18.140
1500. X(1) + SX(500) ⇔ CH2OX2(53) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -63.45
S298 (cal/mol*K) = -10.27
G298 (kcal/mol) = -60.39
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(500), CH2OX2(53); SX(500), CH3O*(21); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(500)=CH2OX2(53)+CH3O*(21) 5.996619e+21 0.000 18.140
1501. CH2O*(20) + CH3OX(478) ⇔ CH2OX2(53) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -17.05
S298 (cal/mol*K) = -18.22
G298 (kcal/mol) = -11.62
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OX(478)=CH2OX2(53)+CH3O*(21) 3.000000e+17 0.000 0.000
1502. CH2O*(20) + SX(479) ⇔ CH2OX2(53) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.8+12.9+12.9+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(1.54675,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 1.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = -0.76
S298 (cal/mol*K) = -21.44
G298 (kcal/mol) = 5.62
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 1.5 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(479)=CH2OX2(53)+CH3O*(21) 1.000000e+17 0.000 0.370
1503. HCOX(280) + CH3OH*(23) ⇔ CH2OX2(53) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+12.6+12.7+12.8
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(7.99056,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 8.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 0.94
S298 (cal/mol*K) = -15.20
G298 (kcal/mol) = 5.47
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 8.0 kJ/mol to match endothermicity of reaction. HCOX(280)+CH3OH*(23)=CH2OX2(53)+CH3O*(21) 1.000000e+17 0.000 1.910
1504. O*(11) + SX(501) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.66
S298 (cal/mol*K) = 6.15
G298 (kcal/mol) = 2.83
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(501)=CH2OX2(53)+CH3O2*(22) 4.070000e+24 -0.274 52.199 DUPLICATE
1505. CH2X(54) + SX(325) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -99.00
S298 (cal/mol*K) = 1.92
G298 (kcal/mol) = -99.58
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CH2X(54)+SX(325)=CH2OX2(53)+CH3O2*(22) 4.070000e+24 -0.274 52.199
1506. CHOX2(64) + SX(184) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.23
S298 (cal/mol*K) = -21.42
G298 (kcal/mol) = 15.61
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(184)=CH2OX2(53)+CH3O2*(22) 8.140000e+24 -0.274 52.199
1507. O*(11) + SX(502) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -6.36
S298 (cal/mol*K) = 8.60
G298 (kcal/mol) = -8.93
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(502)=CH2OX2(53)+CH3O2*(22) 1.405000e+24 -0.101 22.156
1508. O*(11) + SX(501) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.66
S298 (cal/mol*K) = 6.15
G298 (kcal/mol) = 2.83
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(501)=CH2OX2(53)+CH3O2*(22) 4.070000e+24 -0.274 52.199 DUPLICATE
1509. X(1) + SX(503) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 6.66
S298 (cal/mol*K) = -1.21
G298 (kcal/mol) = 7.02
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(503), CH2OX2(53); SX(503), CH3O2*(22); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(503)=CH2OX2(53)+CH3O2*(22) 5.996619e+21 0.000 18.140
1510. X(1) + SX(504) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -53.28
S298 (cal/mol*K) = -3.19
G298 (kcal/mol) = -52.33
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(504), CH2OX2(53); SX(504), CH3O2*(22); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(504)=CH2OX2(53)+CH3O2*(22) 5.996619e+21 0.000 18.140
1511. CH2O*(20) + SX(399) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.6+11.8+12.2+12.4
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(22.7493,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 22.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.32
S298 (cal/mol*K) = -20.57
G298 (kcal/mol) = 11.45
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 22.7 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(399)=CH2OX2(53)+CH3O2*(22) 1.000000e+17 0.000 5.437
1512. CH2O*(20) + SX(480) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -61.05
S298 (cal/mol*K) = -19.53
G298 (kcal/mol) = -55.23
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(480)=CH2OX2(53)+CH3O2*(22) 1.000000e+17 0.000 0.000
1513. HCOOH*(19) + CH3OX(478) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.7+12.6+12.9+13.0
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(17.2603,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 17.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.23
S298 (cal/mol*K) = 2.52
G298 (kcal/mol) = 2.48
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 17.3 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3OX(478)=CH2OX2(53)+CH3O2*(22) 3.000000e+17 0.000 4.125
1514. HCOOH*(19) + SX(479) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+8.5+10.0+10.8
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(85.4321,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 85.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.52
S298 (cal/mol*K) = -0.70
G298 (kcal/mol) = 19.73
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 85.4 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(479)=CH2OX2(53)+CH3O2*(22) 1.000000e+17 0.000 20.419
1515. HCOX(280) + SX(184) ⇔ CH2OX2(53) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+13.0+13.1+13.2
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(5.36957,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 5.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = -0.41
S298 (cal/mol*K) = -28.96
G298 (kcal/mol) = 8.22
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 5.4 kJ/mol to match endothermicity of reaction. HCOX(280)+SX(184)=CH2OX2(53)+CH3O2*(22) 2.000000e+17 0.000 1.283
1516. OH*(12) + SX(498) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -46.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -22.41
S298 (cal/mol*K) = 5.47
G298 (kcal/mol) = -24.04
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -46.9 to 0.0 kJ/mol. OH*(12)+SX(498)=CH2OX2(53)+CH3OH*(23) 1.000000e+17 0.000 0.000
1517. OH*(12) + SX(497) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -39.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -18.65
S298 (cal/mol*K) = 5.49
G298 (kcal/mol) = -20.29
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -39.0 to 0.0 kJ/mol. OH*(12)+SX(497)=CH2OX2(53)+CH3OH*(23) 1.000000e+17 0.000 0.000
1518. CH3O*(21) + CH3OX(478) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -61.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -29.52
S298 (cal/mol*K) = 10.41
G298 (kcal/mol) = -32.62
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -61.7 to 0.0 kJ/mol. CH3O*(21)+CH3OX(478)=CH2OX2(53)+CH3OH*(23) 3.000000e+17 0.000 0.000
1519. CH3O*(21) + SX(479) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -27.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -13.23
S298 (cal/mol*K) = 7.19
G298 (kcal/mol) = -15.37
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -27.7 to 0.0 kJ/mol. CH3O*(21)+SX(479)=CH2OX2(53)+CH3OH*(23) 1.000000e+17 0.000 0.000
1520. CH3X(57) + SX(399) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -28.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -13.37
S298 (cal/mol*K) = -3.90
G298 (kcal/mol) = -12.21
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -28.0 to 0.0 kJ/mol. CH3X(57)+SX(399)=CH2OX2(53)+CH3OH*(23) 1.000000e+17 0.000 0.000
1521. CH3X(57) + SX(480) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -166.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -79.74
S298 (cal/mol*K) = -2.85
G298 (kcal/mol) = -78.89
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -166.8 to 0.0 kJ/mol. CH3X(57)+SX(480)=CH2OX2(53)+CH3OH*(23) 1.000000e+17 0.000 0.000
1522. CH3OX(47) + CH3OX(478) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -33.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -15.83
S298 (cal/mol*K) = 10.19
G298 (kcal/mol) = -18.87
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -33.1 to 0.0 kJ/mol. CH3OX(47)+CH3OX(478)=CH2OX2(53)+CH3OH*(23) 3.000000e+17 0.000 0.000
1523. CH3OX(47) + SX(479) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+12.6+12.7+12.8
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(7.20166,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from 1.0 to 7.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 0.45
S298 (cal/mol*K) = 6.97
G298 (kcal/mol) = -1.62
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 1.0 to 7.2 kJ/mol to match endothermicity of reaction. CH3OX(47)+SX(479)=CH2OX2(53)+CH3OH*(23) 1.000000e+17 0.000 1.721
1524. H*(10) + SX(502) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -53.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -25.50
S298 (cal/mol*K) = 8.62
G298 (kcal/mol) = -28.07
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -53.3 to 0.0 kJ/mol. H*(10)+SX(502)=CH2OX2(53)+CH3OH*(23) 1.000000e+17 0.000 0.000
1525. H*(10) + SX(501) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -30.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -14.47
S298 (cal/mol*K) = 6.16
G298 (kcal/mol) = -16.31
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -30.3 to 0.0 kJ/mol. H*(10)+SX(501)=CH2OX2(53)+CH3OH*(23) 1.000000e+17 0.000 0.000
1526. H*(10) + SX(499) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -32.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -15.29
S298 (cal/mol*K) = -0.81
G298 (kcal/mol) = -15.05
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -32.0 to 0.0 kJ/mol. H*(10)+SX(499)=CH2OX2(53)+CH3OH*(23) 1.000000e+17 0.000 0.000
1527. H*(10) + SX(500) ⇔ CH2OX2(53) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -161.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -77.23
S298 (cal/mol*K) = 0.78
G298 (kcal/mol) = -77.46
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -161.6 to 0.0 kJ/mol. H*(10)+SX(500)=CH2OX2(53)+CH3OH*(23) 1.000000e+17 0.000 0.000
1528. O*(11) + SX(505) ⇔ CO2XX(52) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -77.59
S298 (cal/mol*K) = -26.04
G298 (kcal/mol) = -69.83
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(505)=CO2XX(52)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1529. CO3X3(331) + CH2X(54) ⇔ CO2XX(52) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -121.91
S298 (cal/mol*K) = -18.04
G298 (kcal/mol) = -116.54
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO3X3(331)+CH2X(54)=CO2XX(52)+CH2OX2(53) 2.810000e+24 -0.101 22.156
1530. CHOX2(64) + SX(282) ⇔ CO2XX(52) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -55.91
S298 (cal/mol*K) = -17.69
G298 (kcal/mol) = -50.64
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(282)=CO2XX(52)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1531. O*(11) + SX(506) ⇔ CO2XX(52) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -101.11
S298 (cal/mol*K) = -15.24
G298 (kcal/mol) = -96.57
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(506)=CO2XX(52)+CH2OX2(53) 8.140000e+24 -0.274 52.199
1532. CO3X3(333) + CH2X(54) ⇔ CO2XX(52) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -171.81
S298 (cal/mol*K) = -21.73
G298 (kcal/mol) = -165.33
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO3X3(333)+CH2X(54)=CO2XX(52)+CH2OX2(53) 4.070000e+24 -0.274 52.199
1533. CHOX2(64) + HOCOX(283) ⇔ CO2XX(52) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.16
S298 (cal/mol*K) = -17.95
G298 (kcal/mol) = -46.81
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CHOX2(64)+HOCOX(283)=CO2XX(52)+CH2OX2(53) 4.070000e+24 -0.274 52.199
1534. O*(11) + SX(507) ⇔ CO2XX(52) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -96.97
S298 (cal/mol*K) = -19.59
G298 (kcal/mol) = -91.14
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(507)=CO2XX(52)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1535. CO*(14) + SX(508) ⇔ CO2XX(52) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C=R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -81.68
S298 (cal/mol*K) = -21.70
G298 (kcal/mol) = -75.21
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(508)=CO2XX(52)+CH2OX2(53) 2.810000e+24 -0.101 22.156
1536. CO*(14) + SX(509) ⇔ CO2XX(52) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -127.90
S298 (cal/mol*K) = -21.63
G298 (kcal/mol) = -121.45
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(509)=CO2XX(52)+CH2OX2(53) 4.070000e+24 -0.274 52.199
1537. CO2XX(52) + CH2OX2(53) ⇔ X(1) + SX(510) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -78.0-30.2-14.3-6.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(913.722,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 218.38
S298 (cal/mol*K) = 13.07
G298 (kcal/mol) = 214.49
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(53), SX(510); CO2XX(52), SX(510); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta CO2XX(52)+CH2OX2(53)=X(1)+SX(510) 3.048000e+21 0.000 218.385
1538. CO2XX(52) + CH2OX2(53) ⇔ X(1) + SX(511) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -107.1-44.8-24.1-13.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(1192.9,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 285.11
S298 (cal/mol*K) = 13.89
G298 (kcal/mol) = 280.97
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(53), SX(511); CO2XX(52), SX(511); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta CO2XX(52)+CH2OX2(53)=X(1)+SX(511) 3.048000e+21 0.000 285.111
1539. X(1) + SX(512) ⇔ CO2XX(52) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -89.72
S298 (cal/mol*K) = -23.89
G298 (kcal/mol) = -82.60
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(512), CH2OX2(53); SX(512), CO2XX(52); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(512)=CO2XX(52)+CH2OX2(53) 5.996619e+21 0.000 18.140
1540. X(1) + SX(513) ⇔ CO2XX(52) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -139.49
S298 (cal/mol*K) = -23.58
G298 (kcal/mol) = -132.46
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(513), CH2OX2(53); SX(513), CO2XX(52); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(513)=CO2XX(52)+CH2OX2(53) 5.996619e+21 0.000 18.140
1541. X(1) + SX(514) ⇔ CO2XX(52) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -98.83
S298 (cal/mol*K) = -20.04
G298 (kcal/mol) = -92.86
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(514), CH2OX2(53); SX(514), CO2XX(52); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(514)=CO2XX(52)+CH2OX2(53) 5.996619e+21 0.000 18.140
1542. X(1) + SX(515) ⇔ CO2XX(52) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -81.40
S298 (cal/mol*K) = -16.73
G298 (kcal/mol) = -76.42
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(515), CH2OX2(53); SX(515), CO2XX(52); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(515)=CO2XX(52)+CH2OX2(53) 5.996619e+21 0.000 18.140
1543. HCOX(280) + SX(282) ⇔ CO2XX(52) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -65.55
S298 (cal/mol*K) = -25.24
G298 (kcal/mol) = -58.03
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW HCOX(280)+SX(282)=CO2XX(52)+CH2OX2(53) 1.000000e+17 0.000 0.000
1544. HCOX(280) + HOCOX(283) ⇔ CO2XX(52) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -61.80
S298 (cal/mol*K) = -25.50
G298 (kcal/mol) = -54.20
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW HCOX(280)+HOCOX(283)=CO2XX(52)+CH2OX2(53) 1.000000e+17 0.000 0.000
1545. H*(10) + CH3OX(478) ⇔ H2X(51) + CH2OX2(53) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;Abstracting] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -25.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.09
S298 (cal/mol*K) = 20.69
G298 (kcal/mol) = -18.26
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;Abstracting] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -25.3 to 0.0 kJ/mol. H*(10)+CH3OX(478)=H2X(51)+CH2OX2(53) 3.000000e+17 0.000 0.000
1546. H*(10) + SX(479) ⇔ H2X(51) + CH2OX2(53) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+12.0+12.3+12.5
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(18.7953,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from 8.8 to 18.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 4.20
S298 (cal/mol*K) = 17.47
G298 (kcal/mol) = -1.01
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 8.8 to 18.8 kJ/mol to match endothermicity of reaction. H*(10)+SX(479)=H2X(51)+CH2OX2(53) 1.000000e+17 0.000 4.492
1547. O*(11) + SX(516) ⇔ COXX(63) + CH2OX2(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -186.06
S298 (cal/mol*K) = -16.61
G298 (kcal/mol) = -181.11
! Template reaction: Surface_Abstraction ! Flux pairs: SX(516), CH2OX2(53); O*(11), COXX(63); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(516)=COXX(63)+CH2OX2(53) 5.296934e+21 -0.037 14.364
1548. CO2X3(264) + CH2X(54) ⇔ COXX(63) + CH2OX2(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -193.19
S298 (cal/mol*K) = -7.34
G298 (kcal/mol) = -191.01
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X3(264), CH2OX2(53); CH2X(54), COXX(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO2X3(264)+CH2X(54)=COXX(63)+CH2OX2(53) 2.780000e+21 0.101 4.541
1549. O*(11) + SX(517) ⇔ COXX(63) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -151.85
S298 (cal/mol*K) = 44.86
G298 (kcal/mol) = -165.21
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(517)=COXX(63)+CH2OX2(53) 4.070000e+24 -0.274 52.199 DUPLICATE
1550. CO2X3(378) + CH2X(54) ⇔ COXX(63) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -127.08
S298 (cal/mol*K) = -1.33
G298 (kcal/mol) = -126.69
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO2X3(378)+CH2X(54)=COXX(63)+CH2OX2(53) 4.070000e+24 -0.274 52.199
1551. CHOX2(347) + CHOX2(64) ⇔ COXX(63) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -57.30
S298 (cal/mol*K) = -6.91
G298 (kcal/mol) = -55.24
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CHOX2(347)+CHOX2(64)=COXX(63)+CH2OX2(53) 4.070000e+24 -0.274 52.199
1552. O*(11) + SX(518) ⇔ COXX(63) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -57.70
S298 (cal/mol*K) = -22.01
G298 (kcal/mol) = -51.14
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(518)=COXX(63)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1553. O*(11) + SX(517) ⇔ COXX(63) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 34 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -151.85
S298 (cal/mol*K) = 44.86
G298 (kcal/mol) = -165.21
! Template reaction: Surface_Abstraction_vdW ! From training reaction 34 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(517)=COXX(63)+CH2OX2(53) 4.070000e+24 -0.274 52.199 DUPLICATE
1554. CX(32) + SX(508) ⇔ COXX(63) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*$C] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -94.15
S298 (cal/mol*K) = -17.96
G298 (kcal/mol) = -88.80
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*$C] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CX(32)+SX(508)=COXX(63)+CH2OX2(53) 2.810000e+24 -0.101 22.156
1555. CX(32) + SX(509) ⇔ COXX(63) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -140.37
S298 (cal/mol*K) = -17.89
G298 (kcal/mol) = -135.04
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(32)+SX(509)=COXX(63)+CH2OX2(53) 4.070000e+24 -0.274 52.199
1556. HCOX(280) + CHOX2(64) ⇔ COXX(63) + CH2OX2(53) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.0+15.6+15.8+16.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(12.0973,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -16.18
S298 (cal/mol*K) = -9.62
G298 (kcal/mol) = -13.31
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HCOX(280)+CHOX2(64)=COXX(63)+CH2OX2(53) 1.845000e+20 0.000 2.891
1557. X(1) + SX(519) ⇔ COXX(63) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -165.69
S298 (cal/mol*K) = -18.60
G298 (kcal/mol) = -160.14
! Template reaction: Surface_Dissociation ! Flux pairs: SX(519), CH2OX2(53); SX(519), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(519)=COXX(63)+CH2OX2(53) 7.359755e+22 -0.106 6.489
1558. X(1) + SX(520) ⇔ COXX(63) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -179.59
S298 (cal/mol*K) = -12.31
G298 (kcal/mol) = -175.92
! Template reaction: Surface_Dissociation ! Flux pairs: SX(520), CH2OX2(53); SX(520), COXX(63); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(520)=COXX(63)+CH2OX2(53) 1.460000e+24 -0.213 12.978
1559. X(1) + SX(521) ⇔ COXX(63) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -141.56
S298 (cal/mol*K) = 22.31
G298 (kcal/mol) = -148.21
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(521), CH2OX2(53); SX(521), COXX(63); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(521)=COXX(63)+CH2OX2(53) 5.996619e+21 0.000 18.140
1560. X(1) + SX(522) ⇔ COXX(63) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -104.06
S298 (cal/mol*K) = -27.34
G298 (kcal/mol) = -95.91
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(522), CH2OX2(53); SX(522), COXX(63); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(522)=COXX(63)+CH2OX2(53) 5.996619e+21 0.000 18.140
1561. HCOX(280) + CHOX2(347) ⇔ COXX(63) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -66.94
S298 (cal/mol*K) = -14.46
G298 (kcal/mol) = -62.63
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW HCOX(280)+CHOX2(347)=COXX(63)+CH2OX2(53) 1.000000e+17 0.000 0.000
1562. O*(11) + SX(523) ⇔ CH2OX2(53) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -11.38
S298 (cal/mol*K) = -11.39
G298 (kcal/mol) = -7.99
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(523)=CH2OX2(53)+CH3OX(47) 1.405000e+24 -0.101 22.156
1563. CH2X(54) + SX(399) ⇔ CH2OX2(53) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -33.76
S298 (cal/mol*K) = -6.69
G298 (kcal/mol) = -31.77
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CH2X(54)+SX(399)=CH2OX2(53)+CH3OX(47) 1.405000e+24 -0.101 22.156 DUPLICATE
1564. CH2X(54) + SX(399) ⇔ CH2OX2(53) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -33.76
S298 (cal/mol*K) = -6.69
G298 (kcal/mol) = -31.77
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CH2X(54)+SX(399)=CH2OX2(53)+CH3OX(47) 1.405000e+24 -0.101 22.156 DUPLICATE
1565. CH2X(54) + SX(480) ⇔ CH2OX2(53) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -100.12
S298 (cal/mol*K) = -5.65
G298 (kcal/mol) = -98.44
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CH2X(54)+SX(480)=CH2OX2(53)+CH3OX(47) 4.070000e+24 -0.274 52.199
1566. CH2OX(56) + CH3OX(478) ⇔ CH2OX2(53) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -42.85
S298 (cal/mol*K) = 0.66
G298 (kcal/mol) = -43.05
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CH2OX(56)+CH3OX(478)=CH2OX2(53)+CH3OX(47) 4.215000e+24 -0.101 22.156
1567. CH2OX(56) + SX(479) ⇔ CH2OX2(53) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -26.57
S298 (cal/mol*K) = -2.56
G298 (kcal/mol) = -25.80
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CH2OX(56)+SX(479)=CH2OX2(53)+CH3OX(47) 4.070000e+24 -0.274 52.199
1568. X(1) + SX(502) ⇔ CH2OX2(53) + CH3OX(47) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -25.40
S298 (cal/mol*K) = -2.21
G298 (kcal/mol) = -24.74
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(502), CH2OX2(53); SX(502), CH3OX(47); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(502)=CH2OX2(53)+CH3OX(47) 5.996619e+21 0.000 18.140
1569. X(1) + SX(501) ⇔ CH2OX2(53) + CH3OX(47) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -14.38
S298 (cal/mol*K) = -4.67
G298 (kcal/mol) = -12.99
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(501), CH2OX2(53); SX(501), CH3OX(47); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(501)=CH2OX2(53)+CH3OX(47) 5.996619e+21 0.000 18.140
1570. CH2O*(20) + CH3OX(478) ⇔ CH2OX2(53) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -30.73
S298 (cal/mol*K) = -18.00
G298 (kcal/mol) = -25.37
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OX(478)=CH2OX2(53)+CH3OX(47) 3.000000e+17 0.000 0.000
1571. CH2O*(20) + SX(479) ⇔ CH2OX2(53) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -14.44
S298 (cal/mol*K) = -21.22
G298 (kcal/mol) = -8.12
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(479)=CH2OX2(53)+CH3OX(47) 1.000000e+17 0.000 0.000
1572. HCOX(280) + CH3OH*(23) ⇔ CH2OX2(53) + CH3OX(47) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -12.74
S298 (cal/mol*K) = -14.98
G298 (kcal/mol) = -8.28
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW HCOX(280)+CH3OH*(23)=CH2OX2(53)+CH3OX(47) 3.000000e+17 0.000 0.000
1573. O*(11) + SX(524) ⇔ CHOX2(64) + CH2OX2(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -106.40
S298 (cal/mol*K) = -12.77
G298 (kcal/mol) = -102.60
! Template reaction: Surface_Abstraction ! Flux pairs: SX(524), CH2OX2(53); O*(11), CHOX2(64); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(524)=CHOX2(64)+CH2OX2(53) 5.296934e+21 -0.037 14.364
1574. SX(413) + CH2X(54) ⇔ CHOX2(64) + CH2OX2(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -115.75
S298 (cal/mol*K) = -6.18
G298 (kcal/mol) = -113.91
! Template reaction: Surface_Abstraction ! Flux pairs: SX(413), CH2OX2(53); CH2X(54), CHOX2(64); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(413)+CH2X(54)=CHOX2(64)+CH2OX2(53) 2.780000e+21 0.101 4.541
1575. O*(11) + SX(525) ⇔ CHOX2(64) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -108.09
S298 (cal/mol*K) = -10.89
G298 (kcal/mol) = -104.84
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(525)=CHOX2(64)+CH2OX2(53) 8.140000e+24 -0.274 52.199
1576. SX(444) + CH2X(54) ⇔ CHOX2(64) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -134.56
S298 (cal/mol*K) = -5.73
G298 (kcal/mol) = -132.85
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW SX(444)+CH2X(54)=CHOX2(64)+CH2OX2(53) 4.070000e+24 -0.274 52.199
1577. CHOX2(64) + SX(412) ⇔ CHOX2(64) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -51.77
S298 (cal/mol*K) = -6.38
G298 (kcal/mol) = -49.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(412)=CHOX2(64)+CH2OX2(53) 4.070000e+24 -0.274 52.199
1578. O*(11) + SX(526) ⇔ CHOX2(64) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -56.67
S298 (cal/mol*K) = -10.53
G298 (kcal/mol) = -53.53
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(526)=CHOX2(64)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1579. CHX(33) + SX(508) ⇔ CHOX2(64) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*#CH] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -62.54
S298 (cal/mol*K) = -12.25
G298 (kcal/mol) = -58.89
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*#CH] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHX(33)+SX(508)=CHOX2(64)+CH2OX2(53) 2.810000e+24 -0.101 22.156
1580. CHX(33) + SX(509) ⇔ CHOX2(64) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#CH] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -108.76
S298 (cal/mol*K) = -12.18
G298 (kcal/mol) = -105.14
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#CH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHX(33)+SX(509)=CHOX2(64)+CH2OX2(53) 4.070000e+24 -0.274 52.199
1581. COXX(63) + CH3OX(478) ⇔ CHOX2(64) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*#C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -12.40
S298 (cal/mol*K) = 4.83
G298 (kcal/mol) = -13.84
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*#C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW COXX(63)+CH3OX(478)=CHOX2(64)+CH2OX2(53) 4.215000e+24 -0.101 22.156
1582. COXX(63) + SX(479) ⇔ CHOX2(64) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.89
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = 3.41
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW COXX(63)+SX(479)=CHOX2(64)+CH2OX2(53) 4.070000e+24 -0.274 52.199
1583. HCOX(280) + CH2OX2(53) ⇔ CHOX2(64) + CH2OX2(53) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.1+15.3+15.7+16.0
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(23.5876,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -9.64
S298 (cal/mol*K) = -7.54
G298 (kcal/mol) = -7.39
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW HCOX(280)+CH2OX2(53)=CHOX2(64)+CH2OX2(53) 3.690000e+20 0.000 5.638
1584. X(1) + SX(527) ⇔ CHOX2(64) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -124.71
S298 (cal/mol*K) = -19.19
G298 (kcal/mol) = -118.99
! Template reaction: Surface_Dissociation ! Flux pairs: SX(527), CH2OX2(53); SX(527), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(527)=CHOX2(64)+CH2OX2(53) 7.359755e+22 -0.106 6.489
1585. X(1) + SX(528) ⇔ CHOX2(64) + CH2OX2(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -102.14
S298 (cal/mol*K) = -11.15
G298 (kcal/mol) = -98.82
! Template reaction: Surface_Dissociation ! Flux pairs: SX(528), CH2OX2(53); SX(528), CHOX2(64); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(528)=CHOX2(64)+CH2OX2(53) 1.460000e+24 -0.213 12.978
1586. X(1) + SX(529) ⇔ CHOX2(64) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -98.02
S298 (cal/mol*K) = -12.58
G298 (kcal/mol) = -94.28
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(529), CH2OX2(53); SX(529), CHOX2(64); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(529)=CHOX2(64)+CH2OX2(53) 5.996619e+21 0.000 18.140
1587. X(1) + SX(530) ⇔ CHOX2(64) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -138.75
S298 (cal/mol*K) = -9.19
G298 (kcal/mol) = -136.01
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(530), CH2OX2(53); SX(530), CHOX2(64); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(530)=CHOX2(64)+CH2OX2(53) 5.996619e+21 0.000 18.140
1588. COX2(403) + CH3OX(478) ⇔ CHOX2(64) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -78.74
S298 (cal/mol*K) = -1.23
G298 (kcal/mol) = -78.38
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW COX2(403)+CH3OX(478)=CHOX2(64)+CH2OX2(53) 3.000000e+17 0.000 0.000
1589. COX2(403) + SX(479) ⇔ CHOX2(64) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -62.45
S298 (cal/mol*K) = -4.45
G298 (kcal/mol) = -61.13
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW COX2(403)+SX(479)=CHOX2(64)+CH2OX2(53) 1.000000e+17 0.000 0.000
1590. HCOX(280) + SX(412) ⇔ CHOX2(64) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -61.41
S298 (cal/mol*K) = -13.93
G298 (kcal/mol) = -57.26
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW HCOX(280)+SX(412)=CHOX2(64)+CH2OX2(53) 1.000000e+17 0.000 0.000
1591. O*(11) + SX(531) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -37.93
S298 (cal/mol*K) = -16.16
G298 (kcal/mol) = -33.11
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(531)=CH2OX2(53)+CH2OX2(53) 1.405000e+24 -0.101 22.156
1592. CH2X(54) + SX(508) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -62.60
S298 (cal/mol*K) = -10.18
G298 (kcal/mol) = -59.56
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2X(54)+SX(508)=CH2OX2(53)+CH2OX2(53) 2.810000e+24 -0.101 22.156
1593. CHOX2(64) + CH3OX(478) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -18.94
S298 (cal/mol*K) = 2.75
G298 (kcal/mol) = -19.76
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHOX2(64)+CH3OX(478)=CH2OX2(53)+CH2OX2(53) 4.215000e+24 -0.101 22.156
1594. O*(11) + SX(532) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -49.30
S298 (cal/mol*K) = -4.87
G298 (kcal/mol) = -47.85
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=O] for rate rule [O-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(532)=CH2OX2(53)+CH2OX2(53) 8.140000e+24 -0.274 52.199
1595. CH2X(54) + SX(509) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -108.82
S298 (cal/mol*K) = -10.11
G298 (kcal/mol) = -105.80
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CH2X(54)+SX(509)=CH2OX2(53)+CH2OX2(53) 4.070000e+24 -0.274 52.199
1596. CHOX2(64) + SX(479) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.65
S298 (cal/mol*K) = -0.47
G298 (kcal/mol) = -2.51
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(479)=CH2OX2(53)+CH2OX2(53) 4.070000e+24 -0.274 52.199
1597. X(1) + SX(533) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -39.24
S298 (cal/mol*K) = -7.95
G298 (kcal/mol) = -36.87
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(533), CH2OX2(53); SX(533), CH2OX2(53); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(533)=CH2OX2(53)+CH2OX2(53) 5.996619e+21 0.000 18.140
1598. X(1) + SX(534) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -112.44
S298 (cal/mol*K) = -13.48
G298 (kcal/mol) = -108.42
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(534), CH2OX2(53); SX(534), CH2OX2(53); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(534)=CH2OX2(53)+CH2OX2(53) 5.996619e+21 0.000 18.140
1599. X(1) + SX(535) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -49.40
S298 (cal/mol*K) = -13.35
G298 (kcal/mol) = -45.42
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(535), CH2OX2(53); SX(535), CH2OX2(53); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(535)=CH2OX2(53)+CH2OX2(53) 5.996619e+21 0.000 18.140
1600. HCOX(280) + CH3OX(478) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -28.58
S298 (cal/mol*K) = -4.80
G298 (kcal/mol) = -27.15
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW HCOX(280)+CH3OX(478)=CH2OX2(53)+CH2OX2(53) 3.000000e+17 0.000 0.000
1601. HCOX(280) + SX(479) ⇔ CH2OX2(53) + CH2OX2(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -12.29
S298 (cal/mol*K) = -8.02
G298 (kcal/mol) = -9.90
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW HCOX(280)+SX(479)=CH2OX2(53)+CH2OX2(53) 1.000000e+17 0.000 0.000
1602. X(1) + CH4(42) ⇔ CH4X(182) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 11 CH4 + X <=> CH4X in Surface_Adsorption_vdW/training This reaction matched rate rule [CH4;VacantSite] family: Surface_Adsorption_vdW metal: None""")
H298 (kcal/mol) = -2.31
S298 (cal/mol*K) = -6.91
G298 (kcal/mol) = -0.25
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: CH4(42), CH4X(182); X(1), CH4X(182); ! Matched reaction 11 CH4 + X <=> CH4X in Surface_Adsorption_vdW/training ! This reaction matched rate rule [CH4;VacantSite] ! family: Surface_Adsorption_vdW ! metal: None X(1)+CH4(42)=CH4X(182) 8.000e-03 0.000 0.000 STICK
1609. CO*(14) + CH4X(182) ⇔ H*(10) + SX(211) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+12.3+15.0+16.3
SurfaceArrhenius(A=(9.56523e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 30.66
S298 (cal/mol*K) = -18.90
G298 (kcal/mol) = 36.30
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CO*(14)+CH4X(182)=H*(10)+SX(211) 9.565229e+24 -0.188 37.177
1611. CO2*(15) + CH4X(182) ⇔ H*(10) + SX(216) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+8.2+10.1+11.1
SurfaceArrhenius(A=(8e+13,'m^2/(mol*s)'), n=0, Ea=(108.248,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 8.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 108.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.17
S298 (cal/mol*K) = -30.55
G298 (kcal/mol) = 35.28
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 108.2 kJ/mol to match endothermicity of reaction. CO2*(15)+CH4X(182)=H*(10)+SX(216) 8.000000e+17 0.000 25.872
1613. CO2*(15) + CH4X(182) ⇔ H*(10) + SX(60) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+4.5+7.6+9.2
SurfaceArrhenius(A=(8e+13,'m^2/(mol*s)'), n=0, Ea=(179.76,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 8.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 179.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 43.13
S298 (cal/mol*K) = -26.63
G298 (kcal/mol) = 51.07
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 179.8 kJ/mol to match endothermicity of reaction. CO2*(15)+CH4X(182)=H*(10)+SX(60) 8.000000e+17 0.000 42.964
1615. H*(10) + SX(225) ⇔ HCO*(16) + CH4X(182) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -36.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.34
S298 (cal/mol*K) = -2.74
G298 (kcal/mol) = -16.52
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -36.3 to 0.0 kJ/mol. H*(10)+SX(225)=HCO*(16)+CH4X(182) 1.000000e+17 0.000 0.000
1617. H*(10) + SX(62) ⇔ HCOO*(17) + CH4X(182) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -62.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -29.92
S298 (cal/mol*K) = 10.70
G298 (kcal/mol) = -33.11
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -62.6 to 0.0 kJ/mol. H*(10)+SX(62)=HCOO*(17)+CH4X(182) 1.000000e+17 0.000 0.000
1619. H*(10) + SX(238) ⇔ COOH*(18) + CH4X(182) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -5.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -2.54
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = -2.33
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -5.3 to 0.0 kJ/mol. H*(10)+SX(238)=COOH*(18)+CH4X(182) 1.000000e+17 0.000 0.000
1621. HCOOH*(19) + CH4X(182) ⇔ H*(10) + SX(246) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+8.5+10.2+11.1
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(97.1006,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 97.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.19
S298 (cal/mol*K) = -18.47
G298 (kcal/mol) = 28.70
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 97.1 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH4X(182)=H*(10)+SX(246) 4.000000e+17 0.000 23.208
1622. HCOOH*(19) + CH4X(182) ⇔ CH3X(57) + CH3O2X(50) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.0+4.8+7.8+9.2
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(168.017,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 168.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.75
S298 (cal/mol*K) = -15.94
G298 (kcal/mol) = 45.50
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 168.0 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH4X(182)=CH3X(57)+CH3O2X(50) 4.000000e+17 0.000 40.157
1623. HCOOH*(19) + CH4X(182) ⇔ H*(10) + SX(168) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+4.7+7.7+9.2
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(169.487,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 169.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.49
S298 (cal/mol*K) = -22.06
G298 (kcal/mol) = 47.06
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 169.5 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH4X(182)=H*(10)+SX(168) 4.000000e+17 0.000 40.508
1625. CH2O*(20) + CH4X(182) ⇔ H*(10) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+7.6+9.6+10.6
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(115.159,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 115.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.22
S298 (cal/mol*K) = -43.06
G298 (kcal/mol) = 41.05
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 115.2 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH4X(182)=H*(10)+SX(249) 4.000000e+17 0.000 27.524
1627. CH2O*(20) + CH4X(182) ⇔ H*(10) + SX(250) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.3+10.1+11.0
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(100.738,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 100.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.46
S298 (cal/mol*K) = -43.08
G298 (kcal/mol) = 37.30
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 100.7 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH4X(182)=H*(10)+SX(250) 4.000000e+17 0.000 24.077
1629. H*(10) + DME(253) ⇔ CH3O*(21) + CH4X(182) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -42.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -20.16
S298 (cal/mol*K) = 17.72
G298 (kcal/mol) = -25.44
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -42.2 to 0.0 kJ/mol. H*(10)+DME(253)=CH3O*(21)+CH4X(182) 2.000000e+17 0.000 0.000
1630. CH3X(57) + SX(184) ⇔ CH3O2*(22) + CH4X(182) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -12.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.13
S298 (cal/mol*K) = -2.07
G298 (kcal/mol) = -5.51
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -12.8 to 0.0 kJ/mol. CH3X(57)+SX(184)=CH3O2*(22)+CH4X(182) 2.000000e+17 0.000 0.000
1631. H*(10) + SX(256) ⇔ CH3O2*(22) + CH4X(182) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -25.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.00
S298 (cal/mol*K) = 24.29
G298 (kcal/mol) = -19.24
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -25.1 to 0.0 kJ/mol. H*(10)+SX(256)=CH3O2*(22)+CH4X(182) 1.000000e+17 0.000 0.000
1632. SX(282) + CH3X(57) ⇔ CO2XX(52) + CH4X(182) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -149.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -71.27
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = -71.76
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -149.1 to 0.0 kJ/mol. SX(282)+CH3X(57)=CO2XX(52)+CH4X(182) 1.000000e+17 0.000 0.000
1633. H*(10) + SX(320) ⇔ CO2XX(52) + CH4X(182) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -111.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -53.26
S298 (cal/mol*K) = 7.83
G298 (kcal/mol) = -55.60
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -111.4 to 0.0 kJ/mol. H*(10)+SX(320)=CO2XX(52)+CH4X(182) 1.000000e+17 0.000 0.000
1634. HOCOX(283) + CH3X(57) ⇔ CO2XX(52) + CH4X(182) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -141.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -67.52
S298 (cal/mol*K) = 1.39
G298 (kcal/mol) = -67.93
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -141.3 to 0.0 kJ/mol. HOCOX(283)+CH3X(57)=CO2XX(52)+CH4X(182) 1.000000e+17 0.000 0.000
1635. H*(10) + SX(318) ⇔ CO2XX(52) + CH4X(182) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -146.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -70.22
S298 (cal/mol*K) = 3.91
G298 (kcal/mol) = -71.39
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -146.9 to 0.0 kJ/mol. H*(10)+SX(318)=CO2XX(52)+CH4X(182) 1.000000e+17 0.000 0.000
1636. CHOX2(347) + CH3X(57) ⇔ COXX(63) + CH4X(182) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -152.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -72.66
S298 (cal/mol*K) = 12.43
G298 (kcal/mol) = -76.36
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -152.0 to 0.0 kJ/mol. CHOX2(347)+CH3X(57)=COXX(63)+CH4X(182) 1.000000e+17 0.000 0.000
1637. H*(10) + SX(369) ⇔ COXX(63) + CH4X(182) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -246.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -117.79
S298 (cal/mol*K) = 77.32
G298 (kcal/mol) = -140.83
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -246.4 to 0.0 kJ/mol. H*(10)+SX(369)=COXX(63)+CH4X(182) 1.000000e+17 0.000 0.000
1639. COXX(63) + CH4X(182) ⇔ H*(10) + SX(368) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+12.3+15.0+16.3
SurfaceArrhenius(A=(9.56523e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 29.74
S298 (cal/mol*K) = -19.99
G298 (kcal/mol) = 35.70
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW COXX(63)+CH4X(182)=H*(10)+SX(368) 9.565229e+24 -0.188 37.177
1641. H*(10) + SX(394) ⇔ CH3OX(47) + CH4X(182) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -44.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -21.34
S298 (cal/mol*K) = 15.03
G298 (kcal/mol) = -25.82
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -44.6 to 0.0 kJ/mol. H*(10)+SX(394)=CH3OX(47)+CH4X(182) 1.000000e+17 0.000 0.000
1642. SX(412) + CH3X(57) ⇔ CHOX2(64) + CH4X(182) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -140.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -67.13
S298 (cal/mol*K) = 12.96
G298 (kcal/mol) = -70.99
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -140.4 to 0.0 kJ/mol. SX(412)+CH3X(57)=CHOX2(64)+CH4X(182) 1.000000e+17 0.000 0.000
1643. H*(10) + SX(436) ⇔ CHOX2(64) + CH4X(182) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -163.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -78.13
S298 (cal/mol*K) = 18.37
G298 (kcal/mol) = -83.61
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -163.5 to 0.0 kJ/mol. H*(10)+SX(436)=CHOX2(64)+CH4X(182) 1.000000e+17 0.000 0.000
1645. CHOX2(64) + CH4X(182) ⇔ H*(10) + SX(435) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+12.3+15.0+16.3
SurfaceArrhenius(A=(9.56523e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 18.39
S298 (cal/mol*K) = -22.80
G298 (kcal/mol) = 25.19
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CHOX2(64)+CH4X(182)=H*(10)+SX(435) 9.565229e+24 -0.188 37.177
1646. CH3X(57) + CH3OX(478) ⇔ CH2OX2(53) + CH4X(182) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -71.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -34.30
S298 (cal/mol*K) = 22.09
G298 (kcal/mol) = -40.88
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -71.8 to 0.0 kJ/mol. CH3X(57)+CH3OX(478)=CH2OX2(53)+CH4X(182) 3.000000e+17 0.000 0.000
1647. H*(10) + SX(498) ⇔ CH2OX2(53) + CH4X(182) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -47.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -22.90
S298 (cal/mol*K) = 22.49
G298 (kcal/mol) = -29.60
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -47.9 to 0.0 kJ/mol. H*(10)+SX(498)=CH2OX2(53)+CH4X(182) 1.000000e+17 0.000 0.000
1648. CH3X(57) + SX(479) ⇔ CH2OX2(53) + CH4X(182) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -37.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -18.01
S298 (cal/mol*K) = 18.87
G298 (kcal/mol) = -23.63
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -37.7 to 0.0 kJ/mol. CH3X(57)+SX(479)=CH2OX2(53)+CH4X(182) 1.000000e+17 0.000 0.000
1649. H*(10) + SX(497) ⇔ CH2OX2(53) + CH4X(182) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -40.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -19.14
S298 (cal/mol*K) = 22.51
G298 (kcal/mol) = -25.85
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -40.0 to 0.0 kJ/mol. H*(10)+SX(497)=CH2OX2(53)+CH4X(182) 1.000000e+17 0.000 0.000
1650. X(1) + CH3(39) ⇔ CH3X(57) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -34.19
S298 (cal/mol*K) = -32.68
G298 (kcal/mol) = -24.46
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CH3(39), CH3X(57); X(1), CH3X(57); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+CH3(39)=CH3X(57) 8.500e-01 0.000 0.000 STICK
1651. H*(10) + CH2X(54) ⇔ X(1) + CH3X(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+16.2+17.2+17.7
SurfaceArrhenius(A=(3.09e+19,'m^2/(mol*s)'), n=-0.087, Ea=(57200,'J/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 16 CH2X_3 + HX_5 <=> CH3X_1 + Ni_4 in Surface_Dissociation/training This reaction matched rate rule [C-H;VacantSite] family: Surface_Dissociation metal: None""")
H298 (kcal/mol) = -20.48
S298 (cal/mol*K) = 8.03
G298 (kcal/mol) = -22.88
! Template reaction: Surface_Dissociation ! Flux pairs: CH2X(54), CH3X(57); H*(10), CH3X(57); ! Matched reaction 16 CH2X_3 + HX_5 <=> CH3X_1 + Ni_4 in Surface_Dissociation/training ! This reaction matched rate rule [C-H;VacantSite] ! family: Surface_Dissociation ! metal: None H*(10)+CH2X(54)=X(1)+CH3X(57) 3.090000e+23 -0.087 13.671
1652. CO2(4) + CH3X(57) ⇔ SX(216) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 8.65
S298 (cal/mol*K) = -31.02
G298 (kcal/mol) = 17.90
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(216); CH3X(57), SX(216); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH3X(57)=SX(216) 1.000e-01 0.000 17.462 STICK
1653. CO2(4) + CH3X(57) ⇔ SX(60) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(109.198,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 107.2 to 109.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.61
S298 (cal/mol*K) = -27.10
G298 (kcal/mol) = 33.69
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(60); CH3X(57), SX(60); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 107.2 to 109.2 kJ/mol to match endothermicity of reaction. CO2(4)+CH3X(57)=SX(60) 1.000e-01 0.000 26.099 STICK
1654. CH2O(6) + CH3X(57) ⇔ SX(249) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -2.83
S298 (cal/mol*K) = -39.80
G298 (kcal/mol) = 9.03
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(249); CH3X(57), SX(249); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3X(57)=SX(249) 5.000e-02 0.000 17.462 STICK
1655. CH2O(6) + CH3X(57) ⇔ SX(250) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -6.59
S298 (cal/mol*K) = -39.82
G298 (kcal/mol) = 5.28
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(250); CH3X(57), SX(250); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3X(57)=SX(250) 5.000e-02 0.000 17.462 STICK
1656. HCOOH(7) + CH3X(57) ⇔ SX(246) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -1.35
S298 (cal/mol*K) = -28.88
G298 (kcal/mol) = 7.26
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(246); CH3X(57), SX(246); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3X(57)=SX(246) 5.000e-02 0.000 17.462 STICK
1657. HCOOH(7) + CH3X(57) ⇔ SX(168) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 15.95
S298 (cal/mol*K) = -32.47
G298 (kcal/mol) = 25.62
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(168); CH3X(57), SX(168); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3X(57)=SX(168) 5.000e-02 0.000 17.462 STICK
1658. CH3X(57) + HCOOCH3(9) ⇔ SX(536) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -0.54
S298 (cal/mol*K) = -30.87
G298 (kcal/mol) = 8.66
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(536); CH3X(57), SX(536); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3X(57)+HCOOCH3(9)=SX(536) 5.000e-02 0.000 17.462 STICK
1659. CH3X(57) + HCOOCH3(9) ⇔ SX(537) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 16.64
S298 (cal/mol*K) = -34.17
G298 (kcal/mol) = 26.82
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(537); CH3X(57), SX(537); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3X(57)+HCOOCH3(9)=SX(537) 5.000e-02 0.000 17.462 STICK
1660. H2X(51) + CH2X(54) ⇔ H*(10) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [H-H;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -24.13
S298 (cal/mol*K) = -13.30
G298 (kcal/mol) = -20.17
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [H-H;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2X(51)+CH2X(54)=H*(10)+CH3X(57) 4.782614e+24 -0.188 37.177
1661. X(1) + X(1) + CH4(42) ⇔ H*(10) + CH3X(57) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.032, n=0, Ea=(71.1988,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 71.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.25
S298 (cal/mol*K) = -29.64
G298 (kcal/mol) = 25.08
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4(42), H*(10); CH4(42), CH3X(57); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 71.2 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH4(42)=H*(10)+CH3X(57) 3.200e-02 0.000 17.017 STICK
1664. OH*(12) + CH2X(54) ⇔ O*(11) + CH3X(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19000,'J/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 24 CH2X_1 + HOX_3 <=> CH3X_4 + OX_5 in Surface_Abstraction/training This reaction matched rate rule [O;*-C-H] family: Surface_Abstraction metal: None""")
H298 (kcal/mol) = -23.90
S298 (cal/mol*K) = 3.62
G298 (kcal/mol) = -24.98
! Template reaction: Surface_Abstraction ! Flux pairs: OH*(12), CH3X(57); CH2X(54), O*(11); ! Matched reaction 24 CH2X_1 + HOX_3 <=> CH3X_4 + OX_5 in Surface_Abstraction/training ! This reaction matched rate rule [O;*-C-H] ! family: Surface_Abstraction ! metal: None OH*(12)+CH2X(54)=O*(11)+CH3X(57) 1.390000e+21 0.101 4.541
1665. H2O*(13) + CH2X(54) ⇔ OH*(12) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.86
S298 (cal/mol*K) = -4.77
G298 (kcal/mol) = -0.43
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+CH2X(54)=OH*(12)+CH3X(57) 8.140000e+24 -0.274 52.199
1666. HCO*(16) + CH2X(54) ⇔ CO*(14) + CH3X(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -24.74
S298 (cal/mol*K) = 1.48
G298 (kcal/mol) = -25.18
! Template reaction: Surface_Abstraction ! Flux pairs: HCO*(16), CH3X(57); CH2X(54), CO*(14); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HCO*(16)+CH2X(54)=CO*(14)+CH3X(57) 1.390000e+21 0.101 4.541
1667. X(1) + SX(211) ⇔ CO*(14) + CH3X(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -12.10
S298 (cal/mol*K) = -3.83
G298 (kcal/mol) = -10.96
! Template reaction: Surface_Dissociation ! Flux pairs: SX(211), CH3X(57); SX(211), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(211)=CO*(14)+CH3X(57) 7.359755e+22 -0.106 6.489
1668. CO*(14) + CH3X(57) ⇔ X(1) + SX(538) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.4-7.5+0.9+5.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(477.528,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 114.13
S298 (cal/mol*K) = -62.53
G298 (kcal/mol) = 132.77
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3X(57), SX(538); CO*(14), SX(538); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+CH3X(57)=X(1)+SX(538) 3.048000e+21 0.000 114.132
1669. CO2*(15) + CH3X(57) ⇔ X(1) + SX(216) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 7.61
S298 (cal/mol*K) = -7.82
G298 (kcal/mol) = 9.95
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(57), SX(216); CO2*(15), SX(216); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3X(57)=X(1)+SX(216) 6.250000e+24 -0.475 28.011
1670. CO2*(15) + CH3X(57) ⇔ X(1) + SX(60) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 24.57
S298 (cal/mol*K) = -3.90
G298 (kcal/mol) = 25.74
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(57), SX(60); CO2*(15), SX(60); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3X(57)=X(1)+SX(60) 6.250000e+24 -0.475 28.011
1671. CO2*(15) + CH3X(57) ⇔ HCOO*(17) + CH2X(54) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+12.2+13.8+14.6
SurfaceArrhenius(A=(1.107e+17,'m^2/(mol*s)'), n=0, Ea=(91.8614,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 6.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 91.3 to 91.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.83
S298 (cal/mol*K) = -22.58
G298 (kcal/mol) = 28.56
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 91.3 to 91.9 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3X(57)=HCOO*(17)+CH2X(54) 1.107000e+21 0.000 21.955
1672. CO2*(15) + CH3X(57) ⇔ COOH*(18) + CH2X(54) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+11.4+13.3+14.2
SurfaceArrhenius(A=(1.107e+17,'m^2/(mol*s)'), n=0, Ea=(107.154,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-H] Euclidian distance = 4.47213595499958 Multiplied by reaction path degeneracy 6.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 105.8 to 107.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.30
S298 (cal/mol*K) = -12.87
G298 (kcal/mol) = 29.13
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-H] ! Euclidian distance = 4.47213595499958 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 105.8 to 107.2 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3X(57)=COOH*(18)+CH2X(54) 1.107000e+21 0.000 25.610
1673. CH2X(54) + CH2O*(20) ⇔ HCO*(16) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -25.94
S298 (cal/mol*K) = -6.91
G298 (kcal/mol) = -23.88
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2X(54)+CH2O*(20)=HCO*(16)+CH3X(57) 2.810000e+24 -0.101 22.156
1674. X(1) + X(1) + C2H4O(539) ⇔ HCO*(16) + CH3X(57) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -1.18
S298 (cal/mol*K) = -32.39
G298 (kcal/mol) = 8.48
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O(539), CH3X(57); C2H4O(539), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H4O(539)=HCO*(16)+CH3X(57) 1.600e-02 0.000 0.000 STICK
1675. HCO*(16) + CH3X(57) ⇔ X(1) + C2H4OX(61) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.7+1.4+6.8+9.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(307.732,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 73.55
S298 (cal/mol*K) = -4.66
G298 (kcal/mol) = 74.94
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3X(57), C2H4OX(61); HCO*(16), C2H4OX(61); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+CH3X(57)=X(1)+C2H4OX(61) 3.048000e+21 0.000 73.550
1676. X(1) + SX(225) ⇔ HCO*(16) + CH3X(57) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 1.22
S298 (cal/mol*K) = -25.47
G298 (kcal/mol) = 8.81
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(225), CH3X(57); SX(225), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(225)=HCO*(16)+CH3X(57) 5.996619e+21 0.000 18.140
1677. CH2X(54) + HCOOH*(19) ⇔ HCOO*(17) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.64
S298 (cal/mol*K) = -2.99
G298 (kcal/mol) = -19.75
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CH2X(54)+HCOOH*(19)=HCOO*(17)+CH3X(57) 4.070000e+24 -0.274 52.199
1678. O*(11) + SX(225) ⇔ HCOO*(17) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.40
S298 (cal/mol*K) = -31.25
G298 (kcal/mol) = 0.91
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(225)=HCOO*(17)+CH3X(57) 1.405000e+24 -0.101 22.156
1679. X(1) + SX(62) ⇔ HCOO*(17) + CH3X(57) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -11.36
S298 (cal/mol*K) = -12.02
G298 (kcal/mol) = -7.77
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(62), CH3X(57); SX(62), HCOO*(17); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(62)=HCOO*(17)+CH3X(57) 5.996619e+21 0.000 18.140
1680. CH2X(54) + HCOOH*(19) ⇔ COOH*(18) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -17.17
S298 (cal/mol*K) = 6.72
G298 (kcal/mol) = -19.17
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CH2X(54)+HCOOH*(19)=COOH*(18)+CH3X(57) 1.405000e+24 -0.101 22.156
1681. X(1) + X(1) + S(540) ⇔ COOH*(18) + CH3X(57) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(58.1858,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 58.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.62
S298 (cal/mol*K) = -30.37
G298 (kcal/mol) = 22.67
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(540), CH3X(57); S(540), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 58.2 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(540)=COOH*(18)+CH3X(57) 1.600e-02 0.000 13.907 STICK
1682. COOH*(18) + CH3X(57) ⇔ X(1) + SX(541) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+6.8+10.4+12.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(203.936,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 48.74
S298 (cal/mol*K) = -10.64
G298 (kcal/mol) = 51.91
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3X(57), SX(541); COOH*(18), SX(541); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COOH*(18)+CH3X(57)=X(1)+SX(541) 3.048000e+21 0.000 48.742
1683. X(1) + SX(238) ⇔ COOH*(18) + CH3X(57) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 16.02
S298 (cal/mol*K) = -23.45
G298 (kcal/mol) = 23.01
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(238), CH3X(57); SX(238), COOH*(18); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(238)=COOH*(18)+CH3X(57) 5.996619e+21 0.000 18.140
1684. OH*(12) + SX(225) ⇔ HCOOH*(19) + CH3X(57) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -24.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -11.67
S298 (cal/mol*K) = -24.64
G298 (kcal/mol) = -4.32
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -24.4 to 0.0 kJ/mol. OH*(12)+SX(225)=HCOOH*(19)+CH3X(57) 1.000000e+17 0.000 0.000
1685. HCOOH*(19) + CH3X(57) ⇔ H*(10) + SX(238) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*C-3R] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -26.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.71
S298 (cal/mol*K) = 22.14
G298 (kcal/mol) = -19.30
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*C-3R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -26.6 to 0.0 kJ/mol. HCOOH*(19)+CH3X(57)=H*(10)+SX(238) 1.000000e+17 0.000 0.000
1686. H*(10) + SX(62) ⇔ HCOOH*(19) + CH3X(57) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -23.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -11.20
S298 (cal/mol*K) = -1.00
G298 (kcal/mol) = -10.91
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -23.4 to 0.0 kJ/mol. H*(10)+SX(62)=HCOOH*(19)+CH3X(57) 1.000000e+17 0.000 0.000
1687. HCOOH*(19) + CH3X(57) ⇔ X(1) + SX(246) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 4.63
S298 (cal/mol*K) = 4.26
G298 (kcal/mol) = 3.36
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(57), SX(246); HCOOH*(19), SX(246); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW HCOOH*(19)+CH3X(57)=X(1)+SX(246) 3.125000e+24 -0.475 28.011
1688. HCOOH*(19) + CH3X(57) ⇔ X(1) + SX(168) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 21.93
S298 (cal/mol*K) = 0.67
G298 (kcal/mol) = 21.73
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(57), SX(168); HCOOH*(19), SX(168); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW HCOOH*(19)+CH3X(57)=X(1)+SX(168) 3.125000e+24 -0.475 28.011
1689. HCOOH*(19) + CH3X(57) ⇔ CH2X(54) + CH3O2*(22) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+8.1+11.0+12.4
SurfaceArrhenius(A=(5.535e+16,'m^2/(mol*s)'), n=0, Ea=(165.082,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 39.46
S298 (cal/mol*K) = -4.88
G298 (kcal/mol) = 40.91
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3X(57)=CH2X(54)+CH3O2*(22) 5.535000e+20 0.000 39.456
1690. HCOOH*(19) + CH3X(57) ⇔ CH2X(54) + CH3O2X(50) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.9+7.4+10.5+12.1
SurfaceArrhenius(A=(5.535e+16,'m^2/(mol*s)'), n=0, Ea=(178.532,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 42.67
S298 (cal/mol*K) = -1.25
G298 (kcal/mol) = 43.04
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3X(57)=CH2X(54)+CH3O2X(50) 5.535000e+20 0.000 42.670
1691. CH2O*(20) + CH3X(57) ⇔ H*(10) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*C-3R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -14.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.68
S298 (cal/mol*K) = 10.53
G298 (kcal/mol) = -9.82
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*C-3R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -14.0 to 0.0 kJ/mol. CH2O*(20)+CH3X(57)=H*(10)+SX(225) 2.000000e+17 0.000 0.000
1692. CH2O*(20) + CH3X(57) ⇔ X(1) + SX(249) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 9.66
S298 (cal/mol*K) = -20.33
G298 (kcal/mol) = 15.72
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(57), SX(249); CH2O*(20), SX(249); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH3X(57)=X(1)+SX(249) 3.125000e+24 -0.475 28.011
1693. CH2O*(20) + CH3X(57) ⇔ X(1) + SX(250) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 5.90
S298 (cal/mol*K) = -20.35
G298 (kcal/mol) = 11.96
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(57), SX(250); CH2O*(20), SX(250); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH3X(57)=X(1)+SX(250) 3.125000e+24 -0.475 28.011
1694. CH2O*(20) + CH3X(57) ⇔ CH2X(54) + CH3O*(21) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+12.5+13.9+14.6
SurfaceArrhenius(A=(5.535e+16,'m^2/(mol*s)'), n=0, Ea=(80.9545,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 80.2 to 81.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.17
S298 (cal/mol*K) = -25.61
G298 (kcal/mol) = 26.80
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 80.2 to 81.0 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH3X(57)=CH2X(54)+CH3O*(21) 5.535000e+20 0.000 19.349
1695. CH2O*(20) + CH3X(57) ⇔ CH2X(54) + CH3OX(47) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+14.1+15.0+15.4
SurfaceArrhenius(A=(5.535e+16,'m^2/(mol*s)'), n=0, Ea=(50.1675,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 5.49
S298 (cal/mol*K) = -25.39
G298 (kcal/mol) = 13.05
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3X(57)=CH2X(54)+CH3OX(47) 5.535000e+20 0.000 11.990
1696. CH2X(54) + CH3OH*(23) ⇔ CH3X(57) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -6.71
S298 (cal/mol*K) = -3.01
G298 (kcal/mol) = -5.81
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CH2X(54)+CH3OH*(23)=CH3X(57)+CH3O*(21) 4.070000e+24 -0.274 52.199
1697. O*(11) + C2H6X(542) ⇔ CH3X(57) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+14.2+16.2+17.2
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(113.287,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 27.08
S298 (cal/mol*K) = -12.71
G298 (kcal/mol) = 30.86
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+C2H6X(542)=CH3X(57)+CH3O*(21) 2.810000e+24 -0.101 27.076
1698. X(1) + X(1) + DME(543) ⇔ CH3X(57) + CH3O*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(10.2301,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 10.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 2.25
S298 (cal/mol*K) = -33.84
G298 (kcal/mol) = 12.33
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: DME(543), CH3X(57); DME(543), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 10.2 kJ/mol to match endothermicity of reaction. X(1)+X(1)+DME(543)=CH3X(57)+CH3O*(21) 1.600e-02 0.000 2.445 STICK
1699. X(1) + DME(253) ⇔ CH3X(57) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+14.1+15.4+16.1
SurfaceArrhenius(A=(1.19932e+18,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -1.60
S298 (cal/mol*K) = -5.01
G298 (kcal/mol) = -0.11
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: DME(253), CH3X(57); DME(253), CH3O*(21); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW X(1)+DME(253)=CH3X(57)+CH3O*(21) 1.199324e+22 0.000 18.140
1700. CH2X(54) + SX(184) ⇔ CH3X(57) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.05
S298 (cal/mol*K) = -16.77
G298 (kcal/mol) = -3.05
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2X(54)+SX(184)=CH3X(57)+CH3O2*(22) 8.140000e+24 -0.274 52.199
1701. O*(11) + SX(394) ⇔ CH3X(57) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 16.26
S298 (cal/mol*K) = 3.11
G298 (kcal/mol) = 15.33
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(394)=CH3X(57)+CH3O2*(22) 1.405000e+24 -0.101 22.156
1702. X(1) + X(1) + COCO(395) ⇔ CH3X(57) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(41.5233,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 41.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.41
S298 (cal/mol*K) = -27.27
G298 (kcal/mol) = 18.54
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COCO(395), CH3X(57); COCO(395), CH3O2*(22); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 41.5 kJ/mol to match endothermicity of reaction. X(1)+X(1)+COCO(395)=CH3X(57)+CH3O2*(22) 8.000e-03 0.000 9.924 STICK
1703. X(1) + SX(256) ⇔ CH3X(57) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 6.56
S298 (cal/mol*K) = 1.56
G298 (kcal/mol) = 6.10
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(256), CH3X(57); SX(256), CH3O2*(22); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(256)=CH3X(57)+CH3O2*(22) 5.996619e+21 0.000 18.140
1704. CH3X(57) + CH3OH*(23) ⇔ OH*(12) + C2H6X(542) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*C-3R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -20.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -9.88
S298 (cal/mol*K) = 6.08
G298 (kcal/mol) = -11.69
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*C-3R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -20.7 to 0.0 kJ/mol. CH3X(57)+CH3OH*(23)=OH*(12)+C2H6X(542) 1.000000e+17 0.000 0.000
1705. H*(10) + SX(394) ⇔ CH3X(57) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -6.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -2.88
S298 (cal/mol*K) = 3.12
G298 (kcal/mol) = -3.81
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -6.0 to 0.0 kJ/mol. H*(10)+SX(394)=CH3X(57)+CH3OH*(23) 1.000000e+17 0.000 0.000
1706. H*(10) + DME(253) ⇔ CH3X(57) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -32.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -15.38
S298 (cal/mol*K) = 6.04
G298 (kcal/mol) = -17.18
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -32.2 to 0.0 kJ/mol. H*(10)+DME(253)=CH3X(57)+CH3OH*(23) 2.000000e+17 0.000 0.000
1707. SX(282) + CH2X(54) ⇔ CO2XX(52) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -73.19
S298 (cal/mol*K) = -13.05
G298 (kcal/mol) = -69.31
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW SX(282)+CH2X(54)=CO2XX(52)+CH3X(57) 1.405000e+24 -0.101 22.156
1708. HOCOX(283) + CH2X(54) ⇔ CO2XX(52) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -69.45
S298 (cal/mol*K) = -13.31
G298 (kcal/mol) = -65.48
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW HOCOX(283)+CH2X(54)=CO2XX(52)+CH3X(57) 4.070000e+24 -0.274 52.199
1709. O*(11) + SX(544) ⇔ CO2XX(52) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.91
S298 (cal/mol*K) = -11.23
G298 (kcal/mol) = -42.56
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(544)=CO2XX(52)+CH3X(57) 1.405000e+24 -0.101 22.156
1710. CO*(14) + CH3OX(478) ⇔ CO2XX(52) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -55.30
S298 (cal/mol*K) = -4.13
G298 (kcal/mol) = -54.07
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+CH3OX(478)=CO2XX(52)+CH3X(57) 1.405000e+24 -0.101 22.156
1711. CO2XX(52) + CH3X(57) ⇔ X(1) + SX(370) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.0+2.7+7.6+10.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(282.551,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 281.4 to 282.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 67.25
S298 (cal/mol*K) = 5.63
G298 (kcal/mol) = 65.57
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3X(57), SX(370); CO2XX(52), SX(370); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 281.4 to 282.6 kJ/mol to match endothermicity of reaction. CO2XX(52)+CH3X(57)=X(1)+SX(370) 3.048000e+21 0.000 67.531
1712. X(1) + SX(318) ⇔ CO2XX(52) + CH3X(57) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -51.66
S298 (cal/mol*K) = -18.82
G298 (kcal/mol) = -46.06
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(318), CH3X(57); SX(318), CO2XX(52); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(318)=CO2XX(52)+CH3X(57) 5.996619e+21 0.000 18.140
1713. X(1) + SX(320) ⇔ CO2XX(52) + CH3X(57) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -34.70
S298 (cal/mol*K) = -14.90
G298 (kcal/mol) = -30.27
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(320), CH3X(57); SX(320), CO2XX(52); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(320)=CO2XX(52)+CH3X(57) 5.996619e+21 0.000 18.140
1714. CHOX2(64) + CH2X(54) ⇔ COXX(63) + CH3X(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -23.82
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = -24.58
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(64), CH3X(57); CH2X(54), COXX(63); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(64)+CH2X(54)=COXX(63)+CH3X(57) 1.390000e+21 0.101 4.541
1715. CHOX2(347) + CH2X(54) ⇔ COXX(63) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -74.58
S298 (cal/mol*K) = -2.27
G298 (kcal/mol) = -73.91
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CHOX2(347)+CH2X(54)=COXX(63)+CH3X(57) 4.070000e+24 -0.274 52.199
1716. O*(11) + SX(545) ⇔ COXX(63) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -28.19
S298 (cal/mol*K) = -34.67
G298 (kcal/mol) = -17.85
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(545)=COXX(63)+CH3X(57) 1.405000e+24 -0.101 22.156
1717. CX(32) + CH3OX(478) ⇔ COXX(63) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -67.78
S298 (cal/mol*K) = -0.38
G298 (kcal/mol) = -67.66
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(32)+CH3OX(478)=COXX(63)+CH3X(57) 1.405000e+24 -0.101 22.156
1718. X(1) + SX(368) ⇔ COXX(63) + CH3X(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -11.18
S298 (cal/mol*K) = -2.74
G298 (kcal/mol) = -10.36
! Template reaction: Surface_Dissociation ! Flux pairs: SX(368), CH3X(57); SX(368), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(368)=COXX(63)+CH3X(57) 7.359755e+22 -0.106 6.489
1719. X(1) + SX(369) ⇔ COXX(63) + CH3X(57) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -99.23
S298 (cal/mol*K) = 54.59
G298 (kcal/mol) = -115.50
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(369), CH3X(57); SX(369), COXX(63); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(369)=COXX(63)+CH3X(57) 5.996619e+21 0.000 18.140
1720. CH2X(54) + CH3OH*(23) ⇔ CH3X(57) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.39
S298 (cal/mol*K) = -2.79
G298 (kcal/mol) = -19.55
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CH2X(54)+CH3OH*(23)=CH3X(57)+CH3OX(47) 4.215000e+24 -0.101 22.156 DUPLICATE
1721. CH2X(54) + CH3OH*(23) ⇔ CH3X(57) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.39
S298 (cal/mol*K) = -2.79
G298 (kcal/mol) = -19.55
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CH2X(54)+CH3OH*(23)=CH3X(57)+CH3OX(47) 1.405000e+24 -0.101 22.156 DUPLICATE
1722. CH2OX(56) + CH4X(182) ⇔ CH3X(57) + CH3OX(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+15.6+17.2+18.0
SurfaceArrhenius(A=(5.62e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.56
S298 (cal/mol*K) = -21.43
G298 (kcal/mol) = -2.17
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CH2OX(56)+CH4X(182)=CH3X(57)+CH3OX(47) 5.620000e+24 -0.101 22.156
1723. X(1) + X(1) + C2H6O(546) ⇔ CH3X(57) + CH3OX(47) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(5.27503,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 5.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.07
S298 (cal/mol*K) = -36.53
G298 (kcal/mol) = 11.96
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H6O(546), CH3X(57); C2H6O(546), CH3OX(47); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 5.3 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H6O(546)=CH3X(57)+CH3OX(47) 1.600e-02 0.000 1.261 STICK
1724. X(1) + SX(394) ⇔ CH3X(57) + CH3OX(47) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -2.78
S298 (cal/mol*K) = -7.70
G298 (kcal/mol) = -0.48
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(394), CH3X(57); SX(394), CH3OX(47); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(394)=CH3X(57)+CH3OX(47) 5.996619e+21 0.000 18.140
1725. CH2X(54) + CH2OX2(53) ⇔ CHOX2(64) + CH3X(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -17.28
S298 (cal/mol*K) = 4.64
G298 (kcal/mol) = -18.66
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX2(53), CH3X(57); CH2X(54), CHOX2(64); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2X(54)+CH2OX2(53)=CHOX2(64)+CH3X(57) 2.780000e+21 0.101 4.541
1726. CH2X(54) + SX(412) ⇔ CHOX2(64) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -69.05
S298 (cal/mol*K) = -1.74
G298 (kcal/mol) = -68.53
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CH2X(54)+SX(412)=CHOX2(64)+CH3X(57) 4.070000e+24 -0.274 52.199
1727. O*(11) + SX(547) ⇔ CHOX2(64) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -9.47
S298 (cal/mol*K) = 3.24
G298 (kcal/mol) = -10.44
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(547)=CHOX2(64)+CH3X(57) 1.405000e+24 -0.101 22.156
1728. CHX(33) + CH3OX(478) ⇔ CHOX2(64) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*#CH] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -36.17
S298 (cal/mol*K) = 5.33
G298 (kcal/mol) = -37.76
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*#CH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHX(33)+CH3OX(478)=CHOX2(64)+CH3X(57) 1.405000e+24 -0.101 22.156
1729. X(1) + SX(435) ⇔ CHOX2(64) + CH3X(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 0.17
S298 (cal/mol*K) = 0.07
G298 (kcal/mol) = 0.14
! Template reaction: Surface_Dissociation ! Flux pairs: SX(435), CH3X(57); SX(435), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(435)=CHOX2(64)+CH3X(57) 7.359755e+22 -0.106 6.489
1730. X(1) + SX(436) ⇔ CHOX2(64) + CH3X(57) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -59.57
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = -58.27
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(436), CH3X(57); SX(436), CHOX2(64); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(436)=CHOX2(64)+CH3X(57) 5.996619e+21 0.000 18.140
1731. COX2(403) + CH4X(182) ⇔ CHOX2(64) + CH3X(57) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+13.6+13.6+13.6
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -44.44
S298 (cal/mol*K) = -23.32
G298 (kcal/mol) = -37.49
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW COX2(403)+CH4X(182)=CHOX2(64)+CH3X(57) 4.000000e+17 0.000 0.000
1732. CH2X(54) + CH3OX(478) ⇔ CH2OX2(53) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -36.22
S298 (cal/mol*K) = 7.39
G298 (kcal/mol) = -38.42
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CH2X(54)+CH3OX(478)=CH2OX2(53)+CH3X(57) 4.215000e+24 -0.101 22.156 DUPLICATE
1733. CH2X(54) + SX(479) ⇔ CH2OX2(53) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -19.93
S298 (cal/mol*K) = 4.17
G298 (kcal/mol) = -21.18
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CH2X(54)+SX(479)=CH2OX2(53)+CH3X(57) 4.070000e+24 -0.274 52.199
1734. O*(11) + C2H5X(548) ⇔ CH2OX2(53) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 10.40
S298 (cal/mol*K) = 5.53
G298 (kcal/mol) = 8.76
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+C2H5X(548)=CH2OX2(53)+CH3X(57) 1.405000e+24 -0.101 22.156
1735. CH2X(54) + CH3OX(478) ⇔ CH2OX2(53) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -36.22
S298 (cal/mol*K) = 7.39
G298 (kcal/mol) = -38.42
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CH2X(54)+CH3OX(478)=CH2OX2(53)+CH3X(57) 1.405000e+24 -0.101 22.156 DUPLICATE
1736. X(1) + SX(497) ⇔ CH2OX2(53) + CH3X(57) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -0.58
S298 (cal/mol*K) = -0.22
G298 (kcal/mol) = -0.52
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(497), CH3X(57); SX(497), CH2OX2(53); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(497)=CH2OX2(53)+CH3X(57) 5.996619e+21 0.000 18.140
1737. X(1) + SX(498) ⇔ CH2OX2(53) + CH3X(57) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.8+15.1+15.8
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(75.8967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -4.34
S298 (cal/mol*K) = -0.24
G298 (kcal/mol) = -4.27
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(498), CH3X(57); SX(498), CH2OX2(53); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(498)=CH2OX2(53)+CH3X(57) 5.996619e+21 0.000 18.140
1738. HCOX(280) + CH4X(182) ⇔ CH2OX2(53) + CH3X(57) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+12.1+12.6+12.8
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(29.4989,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 29.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.72
S298 (cal/mol*K) = -26.89
G298 (kcal/mol) = 13.73
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 29.5 kJ/mol to match endothermicity of reaction. HCOX(280)+CH4X(182)=CH2OX2(53)+CH3X(57) 4.000000e+17 0.000 7.050
1739. CH3X(57) + CH4X(182) ⇔ H*(10) + C2H6X(542) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+13.6+13.6+13.6
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*C-3R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_Single_vdW Ea raised from -19.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -9.39
S298 (cal/mol*K) = -10.93
G298 (kcal/mol) = -6.13
! Template reaction: Surface_Abstraction_Single_vdW ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*C-3R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -19.6 to 0.0 kJ/mol. CH3X(57)+CH4X(182)=H*(10)+C2H6X(542) 4.000000e+17 0.000 0.000
1740. CH2X(54) + CH4X(182) ⇔ CH3X(57) + CH3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+15.6+17.2+18.0
SurfaceArrhenius(A=(5.62e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.92
S298 (cal/mol*K) = -14.70
G298 (kcal/mol) = 2.46
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CH2X(54)+CH4X(182)=CH3X(57)+CH3X(57) 5.620000e+24 -0.101 22.156
1741. X(1) + X(1) + C2H6(549) ⇔ CH3X(57) + CH3X(57) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(93.3753,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 93.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.06
S298 (cal/mol*K) = -27.25
G298 (kcal/mol) = 30.18
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H6(549), CH3X(57); C2H6(549), CH3X(57); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 93.4 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H6(549)=CH3X(57)+CH3X(57) 1.600e-02 0.000 22.317 STICK
1742. X(1) + C2H6X(542) ⇔ CH3X(57) + CH3X(57) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+11.7+13.7+14.7
SurfaceArrhenius(A=(5.99662e+17,'m^2/(mol*s)'), n=0.000333333, Ea=(116.93,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 27.95
S298 (cal/mol*K) = -11.80
G298 (kcal/mol) = 31.46
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H6X(542), CH3X(57); C2H6X(542), CH3X(57); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+C2H6X(542)=CH3X(57)+CH3X(57) 5.996619e+21 0.000 27.947